5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile

C28H23N3 — CID 146538430

IUPAC5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)cc1C1=C(Cc2ccccc2-c2cncc(C#N)c2)C=CC(C)C1
InChIInChI=1S/C28H23N3/c1-19-7-10-24(28(11-19)27-13-21(15-29)9-8-20(27)2)14-23-5-3-4-6-26(23)25-12-22(16-30)17-31-18-25/h3-10,12-13,17-19H,11,14H2,1-2H3
InChIKeyCFTLJMOJPJJWPQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.39
Rot. Bonds4

About 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile

5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile (PubChem CID 146538430) has the molecular formula C28H23N3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile
PubChem CID146538430
Molecular FormulaC28H23N3
Molecular Weight401.51 g/mol
Exact Mass401.19
IUPAC Name5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)cc1C1=C(Cc2ccccc2-c2cncc(C#N)c2)C=CC(C)C1
InChIInChI=1S/C28H23N3/c1-19-7-10-24(28(11-19)27-13-21(15-29)9-8-20(27)2)14-23-5-3-4-6-26(23)25-12-22(16-30)17-31-18-25/h3-10,12-13,17-19H,11,14H2,1-2H3
InChIKeyCFTLJMOJPJJWPQ-UHFFFAOYSA-N
XLogP6.39
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[5-(aminomethyl)-2-methylphenyl]pyridine-3-carbonitrile
CID 105409204
4-(5-amino-3-pyridinyl)-3-methylbenzonitrile
CID 68614352
9-[3-[2-(5-cyano-3-pyridinyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 146542679
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile
CID 59464397
5-[15-(5-cyano-3-pyridinyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]pyridine-3-carbonitrile
CID 118398217
4-chloro-3-(2-methylphenyl)benzonitrile
CID 172914911
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
5-[2-[2-(10-phenylphenazin-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543106
3-[2-(hydroxymethyl)phenyl]benzonitrile
CID 1392149
5-[2-(2-phenoxazin-10-ylphenyl)phenyl]pyridine-3-carbonitrile
CID 146542731
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile (CID 146538430) is 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile is Cc1ccc(C#N)cc1C1=C(Cc2ccccc2-c2cncc(C#N)c2)C=CC(C)C1.
What is the InChIKey of 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is CFTLJMOJPJJWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3/c1-19-7-10-24(28(11-19)27-13-21(15-29)9-8-20(27)2)14-23-5-3-4-6-26(23)25-12-22(16-30)17-31-18-25/h3-10,12-13,17-19H,11,14H2,1-2H3.
What are the key properties of 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(5-cyano-2-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]methyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146538430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).