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

C61H39N7 — CID 170215378

About 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

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 (PubChem CID 170215378) has the molecular formula C61H39N7 and a molecular weight of 870.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170215378
• Molecular Formula: C61H39N7
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.33
• IUPAC Name: 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
• SMILES: N#Cc1ccccc1-c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C61H39N7/c62-40-48-28-13-14-31-49(48)46-36-37-50(45-29-19-30-47(38-45)60-65-56(41-20-5-1-6-21-41)63-57(66-60)42-22-7-2-8-23-42)55(39-46)53-34-16-15-32-51(53)52-33-17-18-35-54(52)61-67-58(43-24-9-3-10-25-43)64-59(68-61)44-26-11-4-12-27-44/h1-39H
• InChIKey: JIUAIULRZFSRSD-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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1ccccc1-c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(-c2ccccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 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?

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

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 170215378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).