2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile

C22H15N5O — CID 4247796

IUPAC2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile
SMILES[H]/N=C1\C(C#N)=C(c2ccc(OC)cc2)CC(=C(C#N)C#N)N1c1ccccc1
InChIInChI=1S/C22H15N5O/c1-28-18-9-7-15(8-10-18)19-11-21(16(12-23)13-24)27(22(26)20(19)14-25)17-5-3-2-4-6-17/h2-10,26H,11H2,1H3/b26-22+
InChIKeyTXEFJQZWASNWIQ-XTCLZLMSSA-N
MW365.40 g/mol
LogP4.16
Rot. Bonds3

About 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile

2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile (PubChem CID 4247796) has the molecular formula C22H15N5O and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile
PubChem CID4247796
Molecular FormulaC22H15N5O
Molecular Weight365.40 g/mol
Exact Mass365.13
IUPAC Name2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile
SMILES[H]/N=C1\C(C#N)=C(c2ccc(OC)cc2)CC(=C(C#N)C#N)N1c1ccccc1
InChIInChI=1S/C22H15N5O/c1-28-18-9-7-15(8-10-18)19-11-21(16(12-23)13-24)27(22(26)20(19)14-25)17-5-3-2-4-6-17/h2-10,26H,11H2,1H3/b26-22+
InChIKeyTXEFJQZWASNWIQ-XTCLZLMSSA-N
XLogP4.16
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-imino-1-(3-methoxyphenyl)-4-phenyl-2H-pyrrol-3-ol
CID 135512441
1-methoxy-4-[2-(4-methoxyphenyl)cyclopropen-1-yl]benzene
CID 86037545
5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile
CID 135407162
4-imino-1-(4-methoxyphenyl)-3-(4-methylphenyl)-5-sulfanylideneimidazolidin-2-one
CID 155817127
anisole;cyanic acid
CID 174663500
1-methoxy-4-(2-phenylcyclopenten-1-yl)benzene
CID 13444266
4-[4-(4-methoxyphenyl)-5-methyl-8-(10-phenylphenazin-5-yl)quinolin-2-yl]benzonitrile
CID 176668684
6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile
CID 15856237
2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile
CID 101158664
1-methoxy-4-phenylbenzene cyanide
CID 159561637
2-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 3520139
5-[2-(10-phenylphenazin-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543497

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile (CID 4247796) is 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile is [H]/N=C1\C(C#N)=C(c2ccc(OC)cc2)CC(=C(C#N)C#N)N1c1ccccc1.
What is the InChIKey of 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile?
The InChIKey is TXEFJQZWASNWIQ-XTCLZLMSSA-N. The full InChI is InChI=1S/C22H15N5O/c1-28-18-9-7-15(8-10-18)19-11-21(16(12-23)13-24)27(22(26)20(19)14-25)17-5-3-2-4-6-17/h2-10,26H,11H2,1H3/b26-22+.
What are the key properties of 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile?
2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile has a molecular weight of 365.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile is sourced from PubChem (CID 4247796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).