4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene

C36H40Br2 — CID 129157265

IUPAC4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
SMILESCCCCCCc1ccc(-c2cc(Br)ccc2-c2ccc(Br)cc2-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C36H40Br2/c1-3-5-7-9-11-27-13-17-29(18-14-27)35-25-31(37)21-23-33(35)34-24-22-32(38)26-36(34)30-19-15-28(16-20-30)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyYUZWBNNRNHPPKX-UHFFFAOYSA-N
MW632.52 g/mol
LogP12.46
Rot. Bonds13

About 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene

4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene (PubChem CID 129157265) has the molecular formula C36H40Br2 and a molecular weight of 632.52 g/mol. Its IUPAC name is 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene.

Molecular Properties

Compound Name4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
PubChem CID129157265
Molecular FormulaC36H40Br2
Molecular Weight632.52 g/mol
Exact Mass630.15
IUPAC Name4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
SMILESCCCCCCc1ccc(-c2cc(Br)ccc2-c2ccc(Br)cc2-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C36H40Br2/c1-3-5-7-9-11-27-13-17-29(18-14-27)35-25-31(37)21-23-33(35)34-24-22-32(38)26-36(34)30-19-15-28(16-20-30)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyYUZWBNNRNHPPKX-UHFFFAOYSA-N
XLogP12.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.52
LogP ≤ 512.46
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

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CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-(4-bromophenyl)-2-methyl-4-(4-pentylphenyl)benzene
CID 126599984
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline
CID 141426223
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-bromo-7-hexyl-9,9-dimethylfluorene
CID 130398311
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene?
The IUPAC name of 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene (CID 129157265) is 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene.
What is the SMILES notation for 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene?
The canonical SMILES for 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene is CCCCCCc1ccc(-c2cc(Br)ccc2-c2ccc(Br)cc2-c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene?
The InChIKey is YUZWBNNRNHPPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br2/c1-3-5-7-9-11-27-13-17-29(18-14-27)35-25-31(37)21-23-33(35)34-24-22-32(38)26-36(34)30-19-15-28(16-20-30)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3.
What are the key properties of 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene?
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene has a molecular weight of 632.52 g/mol, XLogP of 12.46, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene is sourced from PubChem (CID 129157265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).