2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene

C42H51Br — CID 71124155

IUPAC2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C42H51Br/c1-4-6-8-10-12-14-28-42(29-15-13-11-9-7-5-2)40-30-35(33-18-16-32(3)17-19-33)22-26-38(40)39-27-23-36(31-41(39)42)34-20-24-37(43)25-21-34/h16-27,30-31H,4-15,28-29H2,1-3H3
InChIKeyDJBVRVPETUZYSR-UHFFFAOYSA-N
MW635.77 g/mol
LogP13.86
Rot. Bonds16

About 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene

2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene (PubChem CID 71124155) has the molecular formula C42H51Br and a molecular weight of 635.77 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
PubChem CID71124155
Molecular FormulaC42H51Br
Molecular Weight635.77 g/mol
Exact Mass634.32
IUPAC Name2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C42H51Br/c1-4-6-8-10-12-14-28-42(29-15-13-11-9-7-5-2)40-30-35(33-18-16-32(3)17-19-33)22-26-38(40)39-27-23-36(31-41(39)42)34-20-24-37(43)25-21-34/h16-27,30-31H,4-15,28-29H2,1-3H3
InChIKeyDJBVRVPETUZYSR-UHFFFAOYSA-N
XLogP13.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 513.86
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

2,7-bis[4-(4-bromophenyl)-2-methylphenyl]-9,9-dihexylfluorene
CID 155761650
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
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-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
CID 155761603
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene?
The IUPAC name of 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene (CID 71124155) is 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene.
What is the SMILES notation for 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene?
The canonical SMILES for 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(Br)cc3)cc21.
What is the InChIKey of 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene?
The InChIKey is DJBVRVPETUZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51Br/c1-4-6-8-10-12-14-28-42(29-15-13-11-9-7-5-2)40-30-35(33-18-16-32(3)17-19-33)22-26-38(40)39-27-23-36(31-41(39)42)34-20-24-37(43)25-21-34/h16-27,30-31H,4-15,28-29H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene?
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene has a molecular weight of 635.77 g/mol, XLogP of 13.86, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene is sourced from PubChem (CID 71124155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).