2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene

C45H58 — CID 102281035

IUPAC2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C)cc(C)c3)ccc2-c2ccc(-c3cc(C)cc(C)c3)cc21
InChIInChI=1S/C45H58/c1-7-9-11-13-15-17-23-45(24-18-16-14-12-10-8-2)43-31-37(39-27-33(3)25-34(4)28-39)19-21-41(43)42-22-20-38(32-44(42)45)40-29-35(5)26-36(6)30-40/h19-22,25-32H,7-18,23-24H2,1-6H3
InChIKeyOCAKDIKDJQMGEN-UHFFFAOYSA-N
MW598.96 g/mol
LogP14.02
Rot. Bonds16

About 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene

2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene (PubChem CID 102281035) has the molecular formula C45H58 and a molecular weight of 598.96 g/mol. Its IUPAC name is 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene.

Molecular Properties

Compound Name2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene
PubChem CID102281035
Molecular FormulaC45H58
Molecular Weight598.96 g/mol
Exact Mass598.45
IUPAC Name2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C)cc(C)c3)ccc2-c2ccc(-c3cc(C)cc(C)c3)cc21
InChIInChI=1S/C45H58/c1-7-9-11-13-15-17-23-45(24-18-16-14-12-10-8-2)43-31-37(39-27-33(3)25-34(4)28-39)19-21-41(43)42-22-20-38(32-44(42)45)40-29-35(5)26-36(6)30-40/h19-22,25-32H,7-18,23-24H2,1-6H3
InChIKeyOCAKDIKDJQMGEN-UHFFFAOYSA-N
XLogP14.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene?
The IUPAC name of 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene (CID 102281035) is 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene.
What is the SMILES notation for 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene?
The canonical SMILES for 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C)cc(C)c3)ccc2-c2ccc(-c3cc(C)cc(C)c3)cc21.
What is the InChIKey of 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene?
The InChIKey is OCAKDIKDJQMGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58/c1-7-9-11-13-15-17-23-45(24-18-16-14-12-10-8-2)43-31-37(39-27-33(3)25-34(4)28-39)19-21-41(43)42-22-20-38(32-44(42)45)40-29-35(5)26-36(6)30-40/h19-22,25-32H,7-18,23-24H2,1-6H3.
What are the key properties of 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene?
2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene has a molecular weight of 598.96 g/mol, XLogP of 14.02, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3,5-dimethylphenyl)-9,9-dioctylfluorene is sourced from PubChem (CID 102281035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).