4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C49H29N7S — CID 155050156

About 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 155050156) has the molecular formula C49H29N7S and a molecular weight of 747.89 g/mol. Its IUPAC name is 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 155050156
• Molecular Formula: C49H29N7S
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.22
• IUPAC Name: 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c5c4)n3)cc2)cc1
• InChI: InChI=1S/C49H29N7S/c50-30-31-19-21-32(22-20-31)33-23-25-37(26-24-33)47-51-44(34-11-4-1-5-12-34)53-48(54-47)38-27-28-42-41(29-38)39-17-10-18-40(43(39)57-42)49-55-45(35-13-6-2-7-14-35)52-46(56-49)36-15-8-3-9-16-36/h1-29H
• InChIKey: ZMEQSAZXGFVBFA-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 101.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 155050156) is 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c5c4)n3)cc2)cc1.

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

The InChIKey is ZMEQSAZXGFVBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7S/c50-30-31-19-21-32(22-20-31)33-23-25-37(26-24-33)47-51-44(34-11-4-1-5-12-34)53-48(54-47)38-27-28-42-41(29-38)39-17-10-18-40(43(39)57-42)49-55-45(35-13-6-2-7-14-35)52-46(56-49)36-15-8-3-9-16-36/h1-29H.

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

4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 747.89 g/mol, XLogP of 11.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155050156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).