2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile

C34H26N4 — CID 74965608

IUPAC2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(c1ccccc1)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C34H26N4/c1-2-22-34(24-36,25-37)31(27-12-6-3-7-13-27)33(30-20-18-26(23-35)19-21-30)38-32(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h2-21,31,33H,1,22H2
InChIKeyZIGOJPOKEMOPCR-UHFFFAOYSA-N
MW490.61 g/mol
LogP7.53
Rot. Bonds9

About 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile

2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile (PubChem CID 74965608) has the molecular formula C34H26N4 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile
PubChem CID74965608
Molecular FormulaC34H26N4
Molecular Weight490.61 g/mol
Exact Mass490.22
IUPAC Name2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(c1ccccc1)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C34H26N4/c1-2-22-34(24-36,25-37)31(27-12-6-3-7-13-27)33(30-20-18-26(23-35)19-21-30)38-32(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h2-21,31,33H,1,22H2
InChIKeyZIGOJPOKEMOPCR-UHFFFAOYSA-N
XLogP7.53
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
CID 102400621
2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
CID 24973753
2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile
CID 71615369
4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
CID 101219836
2-(benzhydrylideneamino)butanenitrile
CID 24977176
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
4-(1-phenylethenyl)benzonitrile
CID 11977035
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-(1,2-diphenylethyl)benzonitrile
CID 10039481
4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
CID 150609775
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile (CID 74965608) is 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)C(c1ccccc1)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile?
The InChIKey is ZIGOJPOKEMOPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4/c1-2-22-34(24-36,25-37)31(27-12-6-3-7-13-27)33(30-20-18-26(23-35)19-21-30)38-32(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h2-21,31,33H,1,22H2.
What are the key properties of 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile?
2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile has a molecular weight of 490.61 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 74965608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).