1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene

C31H26Br2 — CID 101013816

IUPAC1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene
SMILESBrc1ccc(/C=C(/CCC/C(=C/c2ccc(Br)cc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H26Br2/c32-30-18-14-24(15-19-30)22-28(26-8-3-1-4-9-26)12-7-13-29(27-10-5-2-6-11-27)23-25-16-20-31(33)21-17-25/h1-6,8-11,14-23H,7,12-13H2/b28-22-,29-23-
InChIKeyUSJOKQMAVAYKEM-UNVYMFJTSA-N
MW558.36 g/mol
LogP10.16
Rot. Bonds8

About 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene

1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene (PubChem CID 101013816) has the molecular formula C31H26Br2 and a molecular weight of 558.36 g/mol. Its IUPAC name is 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene
PubChem CID101013816
Molecular FormulaC31H26Br2
Molecular Weight558.36 g/mol
Exact Mass556.04
IUPAC Name1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene
SMILESBrc1ccc(/C=C(/CCC/C(=C/c2ccc(Br)cc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H26Br2/c32-30-18-14-24(15-19-30)22-28(26-8-3-1-4-9-26)12-7-13-29(27-10-5-2-6-11-27)23-25-16-20-31(33)21-17-25/h1-6,8-11,14-23H,7,12-13H2/b28-22-,29-23-
InChIKeyUSJOKQMAVAYKEM-UNVYMFJTSA-N
XLogP10.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.36
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene?
The IUPAC name of 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene (CID 101013816) is 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene.
What is the SMILES notation for 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene?
The canonical SMILES for 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene is Brc1ccc(/C=C(/CCC/C(=C/c2ccc(Br)cc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene?
The InChIKey is USJOKQMAVAYKEM-UNVYMFJTSA-N. The full InChI is InChI=1S/C31H26Br2/c32-30-18-14-24(15-19-30)22-28(26-8-3-1-4-9-26)12-7-13-29(27-10-5-2-6-11-27)23-25-16-20-31(33)21-17-25/h1-6,8-11,14-23H,7,12-13H2/b28-22-,29-23-.
What are the key properties of 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene?
1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene has a molecular weight of 558.36 g/mol, XLogP of 10.16, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene is sourced from PubChem (CID 101013816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).