2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile

C49H31N7 — CID 176646140

IUPAC2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C49H31N7/c50-32-38-25-13-14-27-40(38)43-31-37(29-30-42(43)49-55-46(35-21-9-3-10-22-35)52-47(56-49)36-23-11-4-12-24-36)39-26-15-16-28-41(39)48-53-44(33-17-5-1-6-18-33)51-45(54-48)34-19-7-2-8-20-34/h1-31H
InChIKeyGHNQXDFZQHZVCV-UHFFFAOYSA-N
MW717.84 g/mol
LogP11.26
Rot. Bonds8

About 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 176646140) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
PubChem CID176646140
Molecular FormulaC49H31N7
Molecular Weight717.84 g/mol
Exact Mass717.26
IUPAC Name2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C49H31N7/c50-32-38-25-13-14-27-40(38)43-31-37(29-30-42(43)49-55-46(35-21-9-3-10-22-35)52-47(56-49)36-23-11-4-12-24-36)39-26-15-16-28-41(39)48-53-44(33-17-5-1-6-18-33)51-45(54-48)34-19-7-2-8-20-34/h1-31H
InChIKeyGHNQXDFZQHZVCV-UHFFFAOYSA-N
XLogP11.26
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzonitrile
CID 170215378
4-[2-[4-cyano-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170299696
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzonitrile
CID 170299760
2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134320671
2-[3-[4-phenyl-6-[2-phenyl-4-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314774
2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 168837004
2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314829
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 169297037
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052536
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052556
2-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[5-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495738
2-(4-amino-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 118979887

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (CID 176646140) is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The InChIKey is GHNQXDFZQHZVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7/c50-32-38-25-13-14-27-40(38)43-31-37(29-30-42(43)49-55-46(35-21-9-3-10-22-35)52-47(56-49)36-23-11-4-12-24-36)39-26-15-16-28-41(39)48-53-44(33-17-5-1-6-18-33)51-45(54-48)34-19-7-2-8-20-34/h1-31H.
What are the key properties of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 717.84 g/mol, XLogP of 11.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 176646140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).