4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile

C31H21Br2N — CID 102018905

IUPAC4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(/C=C/c3ccc(Br)cc3)cc(/C=C/c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C31H21Br2N/c32-30-15-11-24(12-16-30)4-9-28-19-27(8-3-23-1-6-26(22-34)7-2-23)20-29(21-28)10-5-25-13-17-31(33)18-14-25/h1-21H/b8-3+,9-4+,10-5+
InChIKeyVSESNKVKUNIONE-UMLZURHMSA-N
MW567.32 g/mol
LogP9.59
Rot. Bonds6

About 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile

4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile (PubChem CID 102018905) has the molecular formula C31H21Br2N and a molecular weight of 567.32 g/mol. Its IUPAC name is 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
PubChem CID102018905
Molecular FormulaC31H21Br2N
Molecular Weight567.32 g/mol
Exact Mass565.00
IUPAC Name4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(/C=C/c3ccc(Br)cc3)cc(/C=C/c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C31H21Br2N/c32-30-15-11-24(12-16-30)4-9-28-19-27(8-3-23-1-6-26(22-34)7-2-23)20-29(21-28)10-5-25-13-17-31(33)18-14-25/h1-21H/b8-3+,9-4+,10-5+
InChIKeyVSESNKVKUNIONE-UMLZURHMSA-N
XLogP9.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.32
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile (CID 102018905) is 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2cc(/C=C/c3ccc(Br)cc3)cc(/C=C/c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The InChIKey is VSESNKVKUNIONE-UMLZURHMSA-N. The full InChI is InChI=1S/C31H21Br2N/c32-30-15-11-24(12-16-30)4-9-28-19-27(8-3-23-1-6-26(22-34)7-2-23)20-29(21-28)10-5-25-13-17-31(33)18-14-25/h1-21H/b8-3+,9-4+,10-5+.
What are the key properties of 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile has a molecular weight of 567.32 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 102018905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).