1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene

C42H28Br4 — CID 129107761

IUPAC1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene
SMILESBrc1cc(Br)c(-c2cc(-c3ccccc3)c(-c3ccccc3)cc2Br)cc1-c1cc(-c2ccccc2)c(C2=CCCC=C2)cc1Br
InChIInChI=1S/C42H28Br4/c43-39-24-33(29-17-9-3-10-18-29)31(27-13-5-1-6-14-27)21-35(39)37-23-38(42(46)26-41(37)45)36-22-32(28-15-7-2-8-16-28)34(25-40(36)44)30-19-11-4-12-20-30/h1-3,5-11,13-26H,4,12H2
InChIKeyFCMFGDWBUGIMFN-UHFFFAOYSA-N
MW852.30 g/mol
LogP14.81
Rot. Bonds6

About 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene

1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene (PubChem CID 129107761) has the molecular formula C42H28Br4 and a molecular weight of 852.30 g/mol. Its IUPAC name is 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene
PubChem CID129107761
Molecular FormulaC42H28Br4
Molecular Weight852.30 g/mol
Exact Mass847.89
IUPAC Name1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene
SMILESBrc1cc(Br)c(-c2cc(-c3ccccc3)c(-c3ccccc3)cc2Br)cc1-c1cc(-c2ccccc2)c(C2=CCCC=C2)cc1Br
InChIInChI=1S/C42H28Br4/c43-39-24-33(29-17-9-3-10-18-29)31(27-13-5-1-6-14-27)21-35(39)37-23-38(42(46)26-41(37)45)36-22-32(28-15-7-2-8-16-28)34(25-40(36)44)30-19-11-4-12-20-30/h1-3,5-11,13-26H,4,12H2
InChIKeyFCMFGDWBUGIMFN-UHFFFAOYSA-N
XLogP14.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.30
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-Bromophenanthrene
CID 11309
6-Bromobenzo(a)pyrene
CID 30545
1-Bromopyrene
CID 159627
7-Bromobenz(a)anthracene
CID 72849
9-Bromo-10-phenyl-anthracene
CID 4155836
1,3,6,8-Tetrabromopyrene
CID 67188
2'-Bromo-5'-phenyl-1,1':3',1''-terphenyl
CID 292152
2,2'-Dibromo-1,1'-binaphthyl
CID 619909
4,4'-Dibromo-1,1'-binaphthyl
CID 4530279
2,7-Dibromopyrene
CID 13615479
10,10'-Dibromo-9,9'-bianthracene
CID 15195999
2-Bromotriphenylene
CID 18381174

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene?
The IUPAC name of 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene (CID 129107761) is 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene is Brc1cc(Br)c(-c2cc(-c3ccccc3)c(-c3ccccc3)cc2Br)cc1-c1cc(-c2ccccc2)c(C2=CCCC=C2)cc1Br.
What is the InChIKey of 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene?
The InChIKey is FCMFGDWBUGIMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28Br4/c43-39-24-33(29-17-9-3-10-18-29)31(27-13-5-1-6-14-27)21-35(39)37-23-38(42(46)26-41(37)45)36-22-32(28-15-7-2-8-16-28)34(25-40(36)44)30-19-11-4-12-20-30/h1-3,5-11,13-26H,4,12H2.
What are the key properties of 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene?
1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene has a molecular weight of 852.30 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene is sourced from PubChem (CID 129107761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).