3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile

C24H14Br2N2 — CID 4166227

IUPAC3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)c1ccc(C(C#N)=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H14Br2N2/c25-23-9-1-17(2-10-23)13-21(15-27)19-5-7-20(8-6-19)22(16-28)14-18-3-11-24(26)12-4-18/h1-14H
InChIKeyOQBGVHBOOWMCPK-UHFFFAOYSA-N
MW490.20 g/mol
LogP7.34
Rot. Bonds4

About 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile

3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile (PubChem CID 4166227) has the molecular formula C24H14Br2N2 and a molecular weight of 490.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
PubChem CID4166227
Molecular FormulaC24H14Br2N2
Molecular Weight490.20 g/mol
Exact Mass487.95
IUPAC Name3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)c1ccc(C(C#N)=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H14Br2N2/c25-23-9-1-17(2-10-23)13-21(15-27)19-5-7-20(8-6-19)22(16-28)14-18-3-11-24(26)12-4-18/h1-14H
InChIKeyOQBGVHBOOWMCPK-UHFFFAOYSA-N
XLogP7.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.20
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
CID 157252511
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
CID 24740283
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825
(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126189799
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126373754
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile (CID 4166227) is 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(Br)cc1)c1ccc(C(C#N)=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The InChIKey is OQBGVHBOOWMCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br2N2/c25-23-9-1-17(2-10-23)13-21(15-27)19-5-7-20(8-6-19)22(16-28)14-18-3-11-24(26)12-4-18/h1-14H.
What are the key properties of 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile?
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile has a molecular weight of 490.20 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4166227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).