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

C49H31N7 — CID 176848065

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C49H31N7/c50-32-33-15-13-24-38(27-33)41-29-42(31-43(30-41)49-55-46(36-20-9-3-10-21-36)52-47(56-49)37-22-11-4-12-23-37)39-25-14-26-40(28-39)48-53-44(34-16-5-1-6-17-34)51-45(54-48)35-18-7-2-8-19-35/h1-31H
InChIKeyKEAALSAEXQBFRP-UHFFFAOYSA-N
MW717.84 g/mol
LogP11.26
Rot. Bonds8

About 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

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 (PubChem CID 176848065) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
PubChem CID176848065
Molecular FormulaC49H31N7
Molecular Weight717.84 g/mol
Exact Mass717.26
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C49H31N7/c50-32-33-15-13-24-38(27-33)41-29-42(31-43(30-41)49-55-46(36-20-9-3-10-21-36)52-47(56-49)37-22-11-4-12-23-37)39-25-14-26-40(28-39)48-53-44(34-16-5-1-6-17-34)51-45(54-48)35-18-7-2-8-19-35/h1-31H
InChIKeyKEAALSAEXQBFRP-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 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?
The InChIKey is KEAALSAEXQBFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7/c50-32-33-15-13-24-38(27-33)41-29-42(31-43(30-41)49-55-46(36-20-9-3-10-21-36)52-47(56-49)37-22-11-4-12-23-37)39-25-14-26-40(28-39)48-53-44(34-16-5-1-6-17-34)51-45(54-48)35-18-7-2-8-19-35/h1-31H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 176848065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).