2-(4-bromophenyl)-9-methyl-9-octylfluorene

C28H31Br — CID 134581594

IUPAC2-(4-bromophenyl)-9-methyl-9-octylfluorene
SMILESCCCCCCCCC1(C)c2ccccc2-c2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C28H31Br/c1-3-4-5-6-7-10-19-28(2)26-12-9-8-11-24(26)25-18-15-22(20-27(25)28)21-13-16-23(29)17-14-21/h8-9,11-18,20H,3-7,10,19H2,1-2H3
InChIKeyYBZVMCOFHJMYAE-UHFFFAOYSA-N
MW447.46 g/mol
LogP9.15
Rot. Bonds8

About 2-(4-bromophenyl)-9-methyl-9-octylfluorene

2-(4-bromophenyl)-9-methyl-9-octylfluorene (PubChem CID 134581594) has the molecular formula C28H31Br and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)-9-methyl-9-octylfluorene.

Molecular Properties

Compound Name2-(4-bromophenyl)-9-methyl-9-octylfluorene
PubChem CID134581594
Molecular FormulaC28H31Br
Molecular Weight447.46 g/mol
Exact Mass446.16
IUPAC Name2-(4-bromophenyl)-9-methyl-9-octylfluorene
SMILESCCCCCCCCC1(C)c2ccccc2-c2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C28H31Br/c1-3-4-5-6-7-10-19-28(2)26-12-9-8-11-24(26)25-18-15-22(20-27(25)28)21-13-16-23(29)17-14-21/h8-9,11-18,20H,3-7,10,19H2,1-2H3
InChIKeyYBZVMCOFHJMYAE-UHFFFAOYSA-N
XLogP9.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 59.15
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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Related Compounds

2-bromo-9-hexyl-9-methylfluorene
CID 141395535
(4-bromophenyl)-[2-(9-methyl-9-octylfluoren-2-yl)phenyl]-(4-methylphenyl)methanol
CID 163830489
4-[9-methyl-7-[4-(N-phenylanilino)phenyl]-9-undecylfluoren-2-yl]-N,N-diphenylaniline
CID 134594820
4-[4-[7-[4-(4-hydroxyphenyl)phenyl]-9-methyl-9-octylfluoren-2-yl]phenyl]phenol
CID 123523124
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2,7-bis[4-(4-bromophenyl)-2-methylphenyl]-9,9-dihexylfluorene
CID 155761650
2-bromo-9,9-dihexylfluorene
CID 18674600
2-(4-bromo-3,5-dimethylphenyl)-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 145436592

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-9-methyl-9-octylfluorene?
The IUPAC name of 2-(4-bromophenyl)-9-methyl-9-octylfluorene (CID 134581594) is 2-(4-bromophenyl)-9-methyl-9-octylfluorene.
What is the SMILES notation for 2-(4-bromophenyl)-9-methyl-9-octylfluorene?
The canonical SMILES for 2-(4-bromophenyl)-9-methyl-9-octylfluorene is CCCCCCCCC1(C)c2ccccc2-c2ccc(-c3ccc(Br)cc3)cc21.
What is the InChIKey of 2-(4-bromophenyl)-9-methyl-9-octylfluorene?
The InChIKey is YBZVMCOFHJMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Br/c1-3-4-5-6-7-10-19-28(2)26-12-9-8-11-24(26)25-18-15-22(20-27(25)28)21-13-16-23(29)17-14-21/h8-9,11-18,20H,3-7,10,19H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-9-methyl-9-octylfluorene?
2-(4-bromophenyl)-9-methyl-9-octylfluorene has a molecular weight of 447.46 g/mol, XLogP of 9.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-9-methyl-9-octylfluorene is sourced from PubChem (CID 134581594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).