10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C57H36N4S — CID 147668438

About 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 147668438) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 147668438
• Molecular Formula: C57H36N4S
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.27
• IUPAC Name: 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2cccc(-c3ccc(-c4cccc5c4sc4c5ccc5c6ccccc6n(-c6ccccc6)c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C57H36N4S/c1-5-17-37(18-6-1)40-23-15-24-41(35-40)42-31-32-44(50(36-42)57-59-55(38-19-7-2-8-20-38)58-56(60-57)39-21-9-3-10-22-39)47-28-16-29-48-49-34-33-46-45-27-13-14-30-51(45)61(43-25-11-4-12-26-43)52(46)54(49)62-53(47)48/h1-36H
• InChIKey: GMTLWWIYRPDTDI-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 147668438) is 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cccc(-c3ccc(-c4cccc5c4sc4c5ccc5c6ccccc6n(-c6ccccc6)c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

What is the InChIKey of 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is GMTLWWIYRPDTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-5-17-37(18-6-1)40-23-15-24-41(35-40)42-31-32-44(50(36-42)57-59-55(38-19-7-2-8-20-38)58-56(60-57)39-21-9-3-10-22-39)47-28-16-29-48-49-34-33-46-45-27-13-14-30-51(45)61(43-25-11-4-12-26-43)52(46)54(49)62-53(47)48/h1-36H.

What are the key properties of 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 809.01 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 147668438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).