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

C48H30N6 — CID 176848103

IUPAC3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2-c2nc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C48H30N6/c49-31-32-15-14-22-36(29-32)38-28-27-37(48-53-46(34-18-6-2-7-19-34)52-47(54-48)35-20-8-3-9-21-35)30-42(38)39-23-10-11-24-40(39)44-41-25-12-13-26-43(41)50-45(51-44)33-16-4-1-5-17-33/h1-30H
InChIKeyDYZFPBDPLWMMIR-UHFFFAOYSA-N
MW690.81 g/mol
LogP11.36
Rot. Bonds7

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

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile (PubChem CID 176848103) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
PubChem CID176848103
Molecular FormulaC48H30N6
Molecular Weight690.81 g/mol
Exact Mass690.25
IUPAC Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2-c2nc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C48H30N6/c49-31-32-15-14-22-36(29-32)38-28-27-37(48-53-46(34-18-6-2-7-19-34)52-47(54-48)35-20-8-3-9-21-35)30-42(38)39-23-10-11-24-40(39)44-41-25-12-13-26-43(41)50-45(51-44)33-16-4-1-5-17-33/h1-30H
InChIKeyDYZFPBDPLWMMIR-UHFFFAOYSA-N
XLogP11.36
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 175620932
3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170214848
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
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
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 170214886
3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile
CID 169297045
5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
CID 162490304
3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
2-[3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170215168

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile (CID 176848103) is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2-c2nc(-c3ccccc3)nc3ccccc23)c1.
What is the InChIKey of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
The InChIKey is DYZFPBDPLWMMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c49-31-32-15-14-22-36(29-32)38-28-27-37(48-53-46(34-18-6-2-7-19-34)52-47(54-48)35-20-8-3-9-21-35)30-42(38)39-23-10-11-24-40(39)44-41-25-12-13-26-43(41)50-45(51-44)33-16-4-1-5-17-33/h1-30H.
What are the key properties of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile has a molecular weight of 690.81 g/mol, XLogP of 11.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 176848103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).