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

C55H35N7 — CID 169297037

IUPAC4-[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
SMILESN#Cc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C55H35N7/c56-36-37-33-34-46(44-29-16-18-32-48(44)55-61-52(40-23-9-3-10-24-40)58-53(62-55)41-25-11-4-12-26-41)49(35-37)45-30-14-13-27-42(45)43-28-15-17-31-47(43)54-59-50(38-19-5-1-6-20-38)57-51(60-54)39-21-7-2-8-22-39/h1-35H
InChIKeyIIDLWWVKUKAIIE-UHFFFAOYSA-N
MW793.93 g/mol
LogP12.93
Rot. Bonds9

About 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

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 (PubChem CID 169297037) has the molecular formula C55H35N7 and a molecular weight of 793.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID169297037
Molecular FormulaC55H35N7
Molecular Weight793.93 g/mol
Exact Mass793.30
IUPAC Name4-[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
SMILESN#Cc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C55H35N7/c56-36-37-33-34-46(44-29-16-18-32-48(44)55-61-52(40-23-9-3-10-24-40)58-53(62-55)41-25-11-4-12-26-41)49(35-37)45-30-14-13-27-42(45)43-28-15-17-31-47(43)54-59-50(38-19-5-1-6-20-38)57-51(60-54)39-21-7-2-8-22-39/h1-35H
InChIKeyIIDLWWVKUKAIIE-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorobenzonitrile
CID 134476233
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
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
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
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
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-[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-[4-[4-[4-(2,3-diphenylphenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297243
7-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile;methane
CID 160828918
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 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?
The InChIKey is IIDLWWVKUKAIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N7/c56-36-37-33-34-46(44-29-16-18-32-48(44)55-61-52(40-23-9-3-10-24-40)58-53(62-55)41-25-11-4-12-26-41)49(35-37)45-30-14-13-27-42(45)43-28-15-17-31-47(43)54-59-50(38-19-5-1-6-20-38)57-51(60-54)39-21-7-2-8-22-39/h1-35H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 169297037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).