2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde

C65H46N6O2 — CID 165043683

IUPAC2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde
SMILESN#CCC(=O)c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H24N4.C19H15NO.C9H7NO/c38-25-33-35(34(26-39)37(29-15-7-2-8-16-29)40-36(33)28-13-5-1-6-14-28)27-21-23-32(24-22-27)41(30-17-9-3-10-18-30)31-19-11-4-12-20-31;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;10-7-6-9(11)8-4-2-1-3-5-8/h1-24H;1-15H;1-5H,6H2
InChIKeyONTJYCATCSWMPM-UHFFFAOYSA-N
MW943.12 g/mol
LogP16.05
Rot. Bonds12

About 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde

2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde (PubChem CID 165043683) has the molecular formula C65H46N6O2 and a molecular weight of 943.12 g/mol. Its IUPAC name is 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde.

Molecular Properties

Compound Name2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde
PubChem CID165043683
Molecular FormulaC65H46N6O2
Molecular Weight943.12 g/mol
Exact Mass942.37
IUPAC Name2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde
SMILESN#CCC(=O)c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H24N4.C19H15NO.C9H7NO/c38-25-33-35(34(26-39)37(29-15-7-2-8-16-29)40-36(33)28-13-5-1-6-14-28)27-21-23-32(24-22-27)41(30-17-9-3-10-18-30)31-19-11-4-12-20-31;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;10-7-6-9(11)8-4-2-1-3-5-8/h1-24H;1-15H;1-5H,6H2
InChIKeyONTJYCATCSWMPM-UHFFFAOYSA-N
XLogP16.05
TPSA124.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.12
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde?
The IUPAC name of 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde (CID 165043683) is 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde.
What is the SMILES notation for 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde?
The canonical SMILES for 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde is N#CCC(=O)c1ccccc1.N#Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde?
The InChIKey is ONTJYCATCSWMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4.C19H15NO.C9H7NO/c38-25-33-35(34(26-39)37(29-15-7-2-8-16-29)40-36(33)28-13-5-1-6-14-28)27-21-23-32(24-22-27)41(30-17-9-3-10-18-30)31-19-11-4-12-20-31;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;10-7-6-9(11)8-4-2-1-3-5-8/h1-24H;1-15H;1-5H,6H2.
What are the key properties of 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde?
2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde has a molecular weight of 943.12 g/mol, XLogP of 16.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde is sourced from PubChem (CID 165043683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).