(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile

C32H16Br4N4 — CID 139204036

IUPAC(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
SMILESN#C/C(=C(/C#N)c1ccc(Br)cc1)c1ccc(Br)cc1.N#C/C(=C(/C#N)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/2C16H8Br2N2/c2*17-13-5-1-11(2-6-13)15(9-19)16(10-20)12-3-7-14(18)8-4-12/h2*1-8H/b2*16-15+
InChIKeyWQLPZKMMSTYKMG-STPNLYBRSA-N
MW776.12 g/mol
LogP10.34
Rot. Bonds4

About (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile

(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile (PubChem CID 139204036) has the molecular formula C32H16Br4N4 and a molecular weight of 776.12 g/mol. Its IUPAC name is (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
PubChem CID139204036
Molecular FormulaC32H16Br4N4
Molecular Weight776.12 g/mol
Exact Mass771.81
IUPAC Name(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
SMILESN#C/C(=C(/C#N)c1ccc(Br)cc1)c1ccc(Br)cc1.N#C/C(=C(/C#N)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/2C16H8Br2N2/c2*17-13-5-1-11(2-6-13)15(9-19)16(10-20)12-3-7-14(18)8-4-12/h2*1-8H/b2*16-15+
InChIKeyWQLPZKMMSTYKMG-STPNLYBRSA-N
XLogP10.34
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.12
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile
CID 100986676
2-(4-bromophenyl)prop-2-enenitrile
CID 82077593
(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113365334
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825
3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 71381944
(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile
CID 42642962
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 153425535
1-bromo-4-[1,2,2-tris(4-bromophenyl)ethenyl]benzene
CID 11828419
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene
CID 139454142

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile (CID 139204036) is (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile is N#C/C(=C(/C#N)c1ccc(Br)cc1)c1ccc(Br)cc1.N#C/C(=C(/C#N)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile?
The InChIKey is WQLPZKMMSTYKMG-STPNLYBRSA-N. The full InChI is InChI=1S/2C16H8Br2N2/c2*17-13-5-1-11(2-6-13)15(9-19)16(10-20)12-3-7-14(18)8-4-12/h2*1-8H/b2*16-15+.
What are the key properties of (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile?
(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile has a molecular weight of 776.12 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile is sourced from PubChem (CID 139204036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).