(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile

C37H40N2 — CID 143916414

IUPAC(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile
SMILESCC(C)(C)CC(c1ccc(/C(C#N)=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(C)(C)C
InChIInChI=1S/C37H40N2/c1-36(2,3)26-35(37(4,5)6)30-21-19-29(20-22-30)31(27-38)25-28-17-23-34(24-18-28)39(32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-25,35H,26H2,1-6H3/b31-25+
InChIKeyYXGQRFVMCAGCGO-QCKNELIISA-N
MW512.74 g/mol
LogP10.79
Rot. Bonds7

About (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile

(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile (PubChem CID 143916414) has the molecular formula C37H40N2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile
PubChem CID143916414
Molecular FormulaC37H40N2
Molecular Weight512.74 g/mol
Exact Mass512.32
IUPAC Name(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile
SMILESCC(C)(C)CC(c1ccc(/C(C#N)=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(C)(C)C
InChIInChI=1S/C37H40N2/c1-36(2,3)26-35(37(4,5)6)30-21-19-29(20-22-30)31(27-38)25-28-17-23-34(24-18-28)39(32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-25,35H,26H2,1-6H3/b31-25+
InChIKeyYXGQRFVMCAGCGO-QCKNELIISA-N
XLogP10.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 510.79
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

(E)-3-[4-(N-[4-[(Z)-2-cyano-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]anilino)phenyl]-2-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 177405596
(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
CID 139204005
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
(Z)-2-(4-naphthalen-2-ylphenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 102262269
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile
CID 76517334
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
2-[(Z)-1-cyano-2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 163977129

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile (CID 143916414) is (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile is CC(C)(C)CC(c1ccc(/C(C#N)=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(C)(C)C.
What is the InChIKey of (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile?
The InChIKey is YXGQRFVMCAGCGO-QCKNELIISA-N. The full InChI is InChI=1S/C37H40N2/c1-36(2,3)26-35(37(4,5)6)30-21-19-29(20-22-30)31(27-38)25-28-17-23-34(24-18-28)39(32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-25,35H,26H2,1-6H3/b31-25+.
What are the key properties of (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile?
(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile has a molecular weight of 512.74 g/mol, XLogP of 10.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 143916414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).