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

C55H35N7 — CID 170214920

IUPAC3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3cccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)c3)c(-c3cccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)c3)c2)c1
InChIInChI=1S/C55H35N7/c56-36-37-16-13-25-42(32-37)43-30-31-48(44-26-14-28-46(33-44)54-57-50(38-17-5-1-6-18-38)52(59-61-54)40-21-9-3-10-22-40)49(35-43)45-27-15-29-47(34-45)55-58-51(39-19-7-2-8-20-39)53(60-62-55)41-23-11-4-12-24-41/h1-35H
InChIKeyDZFLSVFTLAXTIU-UHFFFAOYSA-N
MW793.93 g/mol
LogP12.93
Rot. Bonds9

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

3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile (PubChem CID 170214920) has the molecular formula C55H35N7 and a molecular weight of 793.93 g/mol. Its IUPAC name is 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile
PubChem CID170214920
Molecular FormulaC55H35N7
Molecular Weight793.93 g/mol
Exact Mass793.30
IUPAC Name3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3cccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)c3)c(-c3cccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)c3)c2)c1
InChIInChI=1S/C55H35N7/c56-36-37-16-13-25-42(32-37)43-30-31-48(44-26-14-28-46(33-44)54-57-50(38-17-5-1-6-18-38)52(59-61-54)40-21-9-3-10-22-40)49(35-43)45-27-15-29-47(34-45)55-58-51(39-19-7-2-8-20-39)53(60-62-55)41-23-11-4-12-24-41/h1-35H
InChIKeyDZFLSVFTLAXTIU-UHFFFAOYSA-N
XLogP12.93
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 170214845
3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170214848
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
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 175620932
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
CID 146914119
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 147225873
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 176848103

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile (CID 170214920) is 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3cccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)c3)c(-c3cccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)c3)c2)c1.
What is the InChIKey of 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile?
The InChIKey is DZFLSVFTLAXTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N7/c56-36-37-16-13-25-42(32-37)43-30-31-48(44-26-14-28-46(33-44)54-57-50(38-17-5-1-6-18-38)52(59-61-54)40-21-9-3-10-22-40)49(35-43)45-27-15-29-47(34-45)55-58-51(39-19-7-2-8-20-39)53(60-62-55)41-23-11-4-12-24-41/h1-35H.
What are the key properties of 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile?
3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile has a molecular weight of 793.93 g/mol, XLogP of 12.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 170214920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).