4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile

C29H18N5OP — CID 145345012

IUPAC4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile
SMILESN#Cc1ccc(P(=O)(c2ccc(C#N)cc2)c2ccc(-c3ncnc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C29H18N5OP/c30-18-21-6-12-25(13-7-21)36(35,26-14-8-22(19-31)9-15-26)27-16-10-24(11-17-27)29-33-20-32-28(34-29)23-4-2-1-3-5-23/h1-17,20H
InChIKeyASXRTAFPJIGOJV-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.59
Rot. Bonds5

About 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile

4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile (PubChem CID 145345012) has the molecular formula C29H18N5OP and a molecular weight of 483.47 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile
PubChem CID145345012
Molecular FormulaC29H18N5OP
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Name4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile
SMILESN#Cc1ccc(P(=O)(c2ccc(C#N)cc2)c2ccc(-c3ncnc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C29H18N5OP/c30-18-21-6-12-25(13-7-21)36(35,26-14-8-22(19-31)9-15-26)27-16-10-24(11-17-27)29-33-20-32-28(34-29)23-4-2-1-3-5-23/h1-17,20H
InChIKeyASXRTAFPJIGOJV-UHFFFAOYSA-N
XLogP4.59
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901969
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 138605069
2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 140901916
benzonitrile;2-phenyl-1,3,5-triazine
CID 174883787
2-[4-[6-(4-diphenylphosphorylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140901948
2-phenyl-4-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 134581962
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzonitrile
CID 139522713

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile (CID 145345012) is 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile is N#Cc1ccc(P(=O)(c2ccc(C#N)cc2)c2ccc(-c3ncnc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile?
The InChIKey is ASXRTAFPJIGOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N5OP/c30-18-21-6-12-25(13-7-21)36(35,26-14-8-22(19-31)9-15-26)27-16-10-24(11-17-27)29-33-20-32-28(34-29)23-4-2-1-3-5-23/h1-17,20H.
What are the key properties of 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile?
4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile has a molecular weight of 483.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-[4-(4-phenyl-1,3,5-triazin-2-yl)phenyl]phosphoryl]benzonitrile is sourced from PubChem (CID 145345012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).