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

C61H39N7 — CID 174314608

About 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

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 (PubChem CID 174314608) has the molecular formula C61H39N7 and a molecular weight of 870.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174314608
• Molecular Formula: C61H39N7
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.33
• IUPAC Name: 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
• SMILES: N#Cc1cccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c(-c6ccccc6)c5)n4)c3)c2)c1
• InChI: InChI=1S/C61H39N7/c62-40-41-18-15-27-46(36-41)47-28-16-29-48(37-47)49-30-17-31-50(38-49)59-64-56(43-21-7-2-8-22-43)65-60(66-59)51-34-35-53(55(39-51)42-19-5-1-6-20-42)52-32-13-14-33-54(52)61-67-57(44-23-9-3-10-24-44)63-58(68-61)45-25-11-4-12-26-45/h1-39H
• InChIKey: VAXSMJMJESSIDT-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 101.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1cccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c(-c6ccccc6)c5)n4)c3)c2)c1.

What is the InChIKey of 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?

The InChIKey is VAXSMJMJESSIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7/c62-40-41-18-15-27-46(36-41)47-28-16-29-48(37-47)49-30-17-31-50(38-49)59-64-56(43-21-7-2-8-22-43)65-60(66-59)51-34-35-53(55(39-51)42-19-5-1-6-20-42)52-32-13-14-33-54(52)61-67-57(44-23-9-3-10-24-44)63-58(68-61)45-25-11-4-12-26-45/h1-39H.

What are the key properties of 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?

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 has a molecular weight of 870.03 g/mol, XLogP of 14.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174314608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).