2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C45H27N5O — CID 170027450

About 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 170027450) has the molecular formula C45H27N5O and a molecular weight of 653.75 g/mol. Its IUPAC name is 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 170027450
• Molecular Formula: C45H27N5O
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.22
• IUPAC Name: 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cccc1-c1ccccc1-c1nc2ccc3ccccc3c2o1
• InChI: InChI=1S/C45H27N5O/c46-28-39-34(23-12-24-37(39)36-21-9-10-22-38(36)45-47-40-26-25-29-13-7-8-20-35(29)41(40)51-45)32-18-11-19-33(27-32)44-49-42(30-14-3-1-4-15-30)48-43(50-44)31-16-5-2-6-17-31/h1-27H
• InChIKey: JBCPGGWVRHYOTQ-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 88.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The IUPAC name of 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 170027450) is 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

What is the SMILES notation for 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The canonical SMILES for 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cccc1-c1ccccc1-c1nc2ccc3ccccc3c2o1.

What is the InChIKey of 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The InChIKey is JBCPGGWVRHYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c46-28-39-34(23-12-24-37(39)36-21-9-10-22-38(36)45-47-40-26-25-29-13-7-8-20-35(29)41(40)51-45)32-18-11-19-33(27-32)44-49-42(30-14-3-1-4-15-30)48-43(50-44)31-16-5-2-6-17-31/h1-27H.

What are the key properties of 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 653.75 g/mol, XLogP of 11.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 170027450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).