2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile

C43H27Cl3N4O2 — CID 157410503

IUPAC2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c(Cl)n2)cc1.N#Cc1c(-c2ccc(Oc3ccccc3)cc2)cc(Cl)nc1Cl
InChIInChI=1S/C25H17ClN2O.C18H10Cl2N2O/c1-17-7-9-19(10-8-17)24-15-22(23(16-27)25(26)28-24)18-11-13-21(14-12-18)29-20-5-3-2-4-6-20;19-17-10-15(16(11-21)18(20)22-17)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h2-15H,1H3;1-10H
InChIKeyBOFPBVWJTACOBP-UHFFFAOYSA-N
MW738.07 g/mol
LogP12.76
Rot. Bonds7

About 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile

2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile (PubChem CID 157410503) has the molecular formula C43H27Cl3N4O2 and a molecular weight of 738.07 g/mol. Its IUPAC name is 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile
PubChem CID157410503
Molecular FormulaC43H27Cl3N4O2
Molecular Weight738.07 g/mol
Exact Mass736.12
IUPAC Name2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c(Cl)n2)cc1.N#Cc1c(-c2ccc(Oc3ccccc3)cc2)cc(Cl)nc1Cl
InChIInChI=1S/C25H17ClN2O.C18H10Cl2N2O/c1-17-7-9-19(10-8-17)24-15-22(23(16-27)25(26)28-24)18-11-13-21(14-12-18)29-20-5-3-2-4-6-20;19-17-10-15(16(11-21)18(20)22-17)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h2-15H,1H3;1-10H
InChIKeyBOFPBVWJTACOBP-UHFFFAOYSA-N
XLogP12.76
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.07
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 162072281
6-(4-aminophenyl)-4-chloro-2-(4-phenoxyphenyl)pyridine-3-carbonitrile;4-chloro-6-(4-methylphenyl)-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 161477208
6-(4-methylphenyl)-2,4-diphenylpyridine-3-carbonitrile
CID 12575122
4,6-bis(4-methoxyphenyl)-2-phenylpyridine-3-carbonitrile
CID 12575125
2-methyl-4,6-diphenylpyridine-3-carbonitrile
CID 4135564
6-azulen-1-yl-2-methoxy-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 10641600
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
2-chloro-4-cyclopentyl-6-(4-phenoxyphenyl)pyridine-3-carbonitrile;2-chloro-6-cyclopentyl-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;4-cyclopentyl-6-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;6-cyclopentyl-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 160938644
2-amino-4-(4-ethoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3363551
2-amino-6-(3-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119909
4-(4-bromophenyl)-2-chloro-6-methylpyridine-3-carbonitrile
CID 82094973
2-amino-4-(3-chlorophenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3825642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile (CID 157410503) is 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c(Cl)n2)cc1.N#Cc1c(-c2ccc(Oc3ccccc3)cc2)cc(Cl)nc1Cl.
What is the InChIKey of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is BOFPBVWJTACOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O.C18H10Cl2N2O/c1-17-7-9-19(10-8-17)24-15-22(23(16-27)25(26)28-24)18-11-13-21(14-12-18)29-20-5-3-2-4-6-20;19-17-10-15(16(11-21)18(20)22-17)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h2-15H,1H3;1-10H.
What are the key properties of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile?
2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 738.07 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;2,6-dichloro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 157410503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).