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

C63H40N4S — CID 153459530

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

1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 153459530) has the molecular formula C63H40N4S and a molecular weight of 885.11 g/mol. Its IUPAC name is 1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 153459530
• Molecular Formula: C63H40N4S
• Molecular Weight: 885.11 g/mol
• Exact Mass: 884.30
• IUPAC Name: 1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3-c3cccc4sc5ccc6c7ccccc7n(-c7ccccc7)c6c5c34)n2)cc1
• InChI: InChI=1S/C63H40N4S/c1-6-20-41(21-7-1)47-31-18-32-48(42-22-8-2-9-23-42)57(47)45-36-37-49(53(40-45)63-65-61(43-24-10-3-11-25-43)64-62(66-63)44-26-12-4-13-27-44)51-33-19-35-55-58(51)59-56(68-55)39-38-52-50-30-16-17-34-54(50)67(60(52)59)46-28-14-5-15-29-46/h1-40H
• InChIKey: JZUYEVIFBAOQQG-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.11
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (CID 153459530) is 1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

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

The canonical SMILES for 1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3-c3cccc4sc5ccc6c7ccccc7n(-c7ccccc7)c6c5c34)n2)cc1.

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

The InChIKey is JZUYEVIFBAOQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4S/c1-6-20-41(21-7-1)47-31-18-32-48(42-22-8-2-9-23-42)57(47)45-36-37-49(53(40-45)63-65-61(43-24-10-3-11-25-43)64-62(66-63)44-26-12-4-13-27-44)51-33-19-35-55-58(51)59-56(68-55)39-38-52-50-30-16-17-34-54(50)67(60(52)59)46-28-14-5-15-29-46/h1-40H.

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

1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 885.11 g/mol, XLogP of 17.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 153459530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).