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5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine - Dye content 95%, high purity , CAS No.105528-25-4

COA

Grade & Purity:

Dye content 95%

Cas Number: 105528-25-4
Molecular Weight: 1291.62
Beilstein Registry Number: 4949121
MDL number: MFCD00192363
PubChem CID: 16132550

In stock

Item Number

O478383

Grouped product items
SKU	Size	Availability	Price	Qty
O478383-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$492.90

Basic Description

Synonyms	5,9,14,18,23,27,32,36-Octabutoxynaphthalocyanine
Specifications & Purity	Dye content 95%

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Tetrapyrroles and derivatives
    - Subclass Phthalocyanines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives
Subclass	Phthalocyanines
Intermediate Tree Nodes	Not available
Direct Parent	Phthalocyanines
Alternative Parents	Naphthalenes Isoindoles Phenol ethers Alkyl aryl ethers Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalocyanine skeleton - Naphthalene - Isoindole - Isoindole or derivatives - Phenol ether - Alkyl aryl ether - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
INCHI	InChI=1S/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
InChIKey	BFXKASLQHBYWIJ-UHFFFAOYSA-N
Smiles	CCCCOC1=C2C=CC=CC2=C(C3=C4NC(=C31)N=C5C6=C(C7=CC=CC=C7C(=C6C(=N5)N=C8C9=C(C1=CC=CC=C1C(=C9C(=NC1=NC(=N4)C2=C(C3=CC=CC=C3C(=C21)OCCCC)OCCCC)N8)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC
Isomeric SMILES	CCCCOC1=C2C=CC=CC2=C(C3=C4NC(=C31)N=C5C6=C(C7=CC=CC=C7C(=C6C(=N5)N=C8C9=C(C1=CC=CC=C1C(=C9C(=NC1=NC(=N4)C2=C(C3=CC=CC=C3C(=C21)OCCCC)OCCCC)N8)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC
Molecular Weight	1291.62
Beilstein	4949121
Reaxy-Rn	18111784
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18111784&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	Not applicable
Flash Point(°C)	Not applicable
Molecular Weight	1291.600 g/mol
XLogP3	21.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	32
Exact Mass	1290.69 Da
Monoisotopic Mass	1290.69 Da
Topological Polar Surface Area	183.000 Å²
Heavy Atom Count	96
Formal Charge	0
Complexity	1980.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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