1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene

C34H35BrO — CID 134249125

IUPAC1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
SMILESCCCCCCCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C34H35BrO/c1-2-3-4-5-6-13-26-36-32-24-20-30(21-25-32)34(29-18-22-31(35)23-19-29)33(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-25H,2-6,13,26H2,1H3
InChIKeyJIMPHMMLQRSGDU-UHFFFAOYSA-N
MW539.56 g/mol
LogP10.20
Rot. Bonds12

About 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene

1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene (PubChem CID 134249125) has the molecular formula C34H35BrO and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
PubChem CID134249125
Molecular FormulaC34H35BrO
Molecular Weight539.56 g/mol
Exact Mass538.19
IUPAC Name1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
SMILESCCCCCCCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C34H35BrO/c1-2-3-4-5-6-13-26-36-32-24-20-30(21-25-32)34(29-18-22-31(35)23-19-29)33(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-25H,2-6,13,26H2,1H3
InChIKeyJIMPHMMLQRSGDU-UHFFFAOYSA-N
XLogP10.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
pentoxybenzene;undecane
CID 174778179
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-(2-bromoethoxy)-4-[2-[4-(2-bromoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 66591459

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene?
The IUPAC name of 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene (CID 134249125) is 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene?
The canonical SMILES for 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene is CCCCCCCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene?
The InChIKey is JIMPHMMLQRSGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrO/c1-2-3-4-5-6-13-26-36-32-24-20-30(21-25-32)34(29-18-22-31(35)23-19-29)33(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-25H,2-6,13,26H2,1H3.
What are the key properties of 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene?
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene has a molecular weight of 539.56 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene is sourced from PubChem (CID 134249125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).