4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile

C36H30N4 — CID 145156122

IUPAC4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile
SMILESCCc1ccc(/N=C(\c2ccccc2)c2cccc(/C(=N/c3ccc(C#N)cc3C)c3ccccc3)n2)c(C)c1
InChIInChI=1S/C36H30N4/c1-4-27-18-20-31(25(2)22-27)39-35(29-12-7-5-8-13-29)33-16-11-17-34(38-33)36(30-14-9-6-10-15-30)40-32-21-19-28(24-37)23-26(32)3/h5-23H,4H2,1-3H3/b39-35+,40-36+
InChIKeyONGBIAVPZADIKI-MBIPSJRMSA-N
MW518.66 g/mol
LogP8.47
Rot. Bonds7

About 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile

4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile (PubChem CID 145156122) has the molecular formula C36H30N4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile
PubChem CID145156122
Molecular FormulaC36H30N4
Molecular Weight518.66 g/mol
Exact Mass518.25
IUPAC Name4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile
SMILESCCc1ccc(/N=C(\c2ccccc2)c2cccc(/C(=N/c3ccc(C#N)cc3C)c3ccccc3)n2)c(C)c1
InChIInChI=1S/C36H30N4/c1-4-27-18-20-31(25(2)22-27)39-35(29-12-7-5-8-13-29)33-16-11-17-34(38-33)36(30-14-9-6-10-15-30)40-32-21-19-28(24-37)23-26(32)3/h5-23H,4H2,1-3H3/b39-35+,40-36+
InChIKeyONGBIAVPZADIKI-MBIPSJRMSA-N
XLogP8.47
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dichlorocobalt;N-(2,4-dimethylphenyl)-1-[6-[N-(2,4-dimethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine
CID 142048555
3-methyl-4-(pentan-2-ylideneamino)benzonitrile
CID 153345667
7-ethylnaphthalene-2-carbonitrile
CID 134555002
4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile
CID 166638263
1-[6-[N-(2-chloro-6-ethyl-4-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-N-(2-ethyl-4,6-dimethylphenyl)-1-phenylmethanimine;iron(2+);bis(methanidyl(trimethyl)silane)
CID 162451110
4-(4-ethylphenyl)-3-phenylbenzonitrile
CID 46864016
1-[4-(benzhydrylideneamino)-3-fluorophenyl]-2-methylpropan-2-ol
CID 125466439
3-(C-phenyl-N-trimethylsilyloxycarbonimidoyl)benzonitrile
CID 140887445
dibromoiron;tetrakis(dichloroiron);N-(2,4-dimethylphenyl)-1-[6-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;N-(2-ethylphenyl)-1-[6-[N-(2-ethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-methylphenyl)ethanimine;1-[6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;1-[6-[C-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)ethanimine
CID 157424299
N-(2-chloro-6-methylphenyl)-1-[6-[N-(2-chloro-6-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;iron(2+);bis(methanidyl(trimethyl)silane)
CID 162451136
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
2-(4-ethylphenyl)quinazoline-6-carbonitrile
CID 10945150

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile?
The IUPAC name of 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile (CID 145156122) is 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile is CCc1ccc(/N=C(\c2ccccc2)c2cccc(/C(=N/c3ccc(C#N)cc3C)c3ccccc3)n2)c(C)c1.
What is the InChIKey of 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile?
The InChIKey is ONGBIAVPZADIKI-MBIPSJRMSA-N. The full InChI is InChI=1S/C36H30N4/c1-4-27-18-20-31(25(2)22-27)39-35(29-12-7-5-8-13-29)33-16-11-17-34(38-33)36(30-14-9-6-10-15-30)40-32-21-19-28(24-37)23-26(32)3/h5-23H,4H2,1-3H3/b39-35+,40-36+.
What are the key properties of 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile?
4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile has a molecular weight of 518.66 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile is sourced from PubChem (CID 145156122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).