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9，9-Dihexylfluorene-2，7-diboronic acid bis(1，3-propanediol) ester - ≥97%, high purity , CAS No.250597-29-6
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Fluorenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Fluorenes
Alternative Parents
Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Fluorene - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
INCHI
InChI=1S/C31H44B2O4/c1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33/h13-16,23-24H,3-12,17-22H2,1-2H3
InChIKey
SHZXKQJLRLVYGP-UHFFFAOYSA-N
Smiles
B1(OCCCO1)C2=CC3=C(C=C2)C4=C(C3(CCCCCC)CCCCCC)C=C(C=C4)B5OCCCO5
Isomeric SMILES
B1(OCCCO1)C2=CC3=C(C=C2)C4=C(C3(CCCCCC)CCCCCC)C=C(C=C4)B5OCCCO5
WGK Germany
3
PubChem CID
3591168
Molecular Weight
502.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
502.300 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
12
Exact Mass
502.343 Da
Monoisotopic Mass
502.343 Da
Topological Polar Surface Area
36.900 Ų
Heavy Atom Count
37
Formal Charge
0
Complexity
610.000
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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