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

C56H36N6 — CID 174314829

IUPAC2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccccc5)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)n2)c1
InChIInChI=1S/C56H36N6/c57-37-47-24-13-14-27-48(47)45-25-15-26-46(34-45)56-61-54(42-22-11-4-12-23-42)60-55(62-56)43-30-28-39(29-31-43)49-33-32-44(38-16-5-1-6-17-38)35-50(49)52-36-51(40-18-7-2-8-19-40)58-53(59-52)41-20-9-3-10-21-41/h1-36H
InChIKeyADEIUHVAJPECGK-UHFFFAOYSA-N
MW792.95 g/mol
LogP13.54
Rot. Bonds9

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

2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 174314829) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID174314829
Molecular FormulaC56H36N6
Molecular Weight792.95 g/mol
Exact Mass792.30
IUPAC Name2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccccc5)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)n2)c1
InChIInChI=1S/C56H36N6/c57-37-47-24-13-14-27-48(47)45-25-15-26-46(34-45)56-61-54(42-22-11-4-12-23-42)60-55(62-56)43-30-28-39(29-31-43)49-33-32-44(38-16-5-1-6-17-38)35-50(49)52-36-51(40-18-7-2-8-19-40)58-53(59-52)41-20-9-3-10-21-41/h1-36H
InChIKeyADEIUHVAJPECGK-UHFFFAOYSA-N
XLogP13.54
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.95
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2-[3-[4-[2-(3,4-diphenylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163549585
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile
CID 168836971
2-[3-[3-(2,4-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440358
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[4-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 171052510
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
2,4-diphenyl-6-[3-[3-[4-phenyl-3-(2-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine
CID 121450646
2-phenyl-4-(3-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052388
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052601
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-(3,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052347

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 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) is 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccccc5)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)n2)c1.
What is the InChIKey of 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is ADEIUHVAJPECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6/c57-37-47-24-13-14-27-48(47)45-25-15-26-46(34-45)56-61-54(42-22-11-4-12-23-42)60-55(62-56)43-30-28-39(29-31-43)49-33-32-44(38-16-5-1-6-17-38)35-50(49)52-36-51(40-18-7-2-8-19-40)58-53(59-52)41-20-9-3-10-21-41/h1-36H.
What are the key properties of 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 792.95 g/mol, XLogP of 13.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 174314829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).