2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene

C39H44Br2 — CID 155761603

IUPAC2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(Br)cc3C)ccc2-c2ccc(-c3ccc(Br)cc3C)cc21
InChIInChI=1S/C39H44Br2/c1-5-7-9-11-21-39(22-12-10-8-6-2)37-25-29(33-19-15-31(40)23-27(33)3)13-17-35(37)36-18-14-30(26-38(36)39)34-20-16-32(41)24-28(34)4/h13-20,23-26H,5-12,21-22H2,1-4H3
InChIKeyDSKCWNKEQAOKLQ-UHFFFAOYSA-N
MW672.59 g/mol
LogP13.37
Rot. Bonds12

About 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene

2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene (PubChem CID 155761603) has the molecular formula C39H44Br2 and a molecular weight of 672.59 g/mol. Its IUPAC name is 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene.

Molecular Properties

Compound Name2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
PubChem CID155761603
Molecular FormulaC39H44Br2
Molecular Weight672.59 g/mol
Exact Mass670.18
IUPAC Name2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(Br)cc3C)ccc2-c2ccc(-c3ccc(Br)cc3C)cc21
InChIInChI=1S/C39H44Br2/c1-5-7-9-11-21-39(22-12-10-8-6-2)37-25-29(33-19-15-31(40)23-27(33)3)13-17-35(37)36-18-14-30(26-38(36)39)34-20-16-32(41)24-28(34)4/h13-20,23-26H,5-12,21-22H2,1-4H3
InChIKeyDSKCWNKEQAOKLQ-UHFFFAOYSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.59
LogP ≤ 513.37
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
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-9,9-dihexylfluorene
CID 18674600
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
CID 59561089
CID 59561089
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene?
The IUPAC name of 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene (CID 155761603) is 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene.
What is the SMILES notation for 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene?
The canonical SMILES for 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene is CCCCCCC1(CCCCCC)c2cc(-c3ccc(Br)cc3C)ccc2-c2ccc(-c3ccc(Br)cc3C)cc21.
What is the InChIKey of 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene?
The InChIKey is DSKCWNKEQAOKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Br2/c1-5-7-9-11-21-39(22-12-10-8-6-2)37-25-29(33-19-15-31(40)23-27(33)3)13-17-35(37)36-18-14-30(26-38(36)39)34-20-16-32(41)24-28(34)4/h13-20,23-26H,5-12,21-22H2,1-4H3.
What are the key properties of 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene?
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene has a molecular weight of 672.59 g/mol, XLogP of 13.37, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene is sourced from PubChem (CID 155761603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).