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

C63H42N4S — CID 167401454

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

10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167401454) has the molecular formula C63H42N4S and a molecular weight of 887.12 g/mol. Its IUPAC name is 10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 167401454
• Molecular Formula: C63H42N4S
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.31
• IUPAC Name: 10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• SMILES: C1=CC(c2cccc3c2sc2c3ccc3c4ccccc4n(-c4ccccc4)c32)C(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=C1c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C63H42N4S/c1-6-19-41(20-7-1)46-37-47(42-21-8-2-9-22-42)39-48(38-46)45-33-34-50(56(40-45)63-65-61(43-23-10-3-11-24-43)64-62(66-63)44-25-12-4-13-26-44)53-30-18-31-54-55-36-35-52-51-29-16-17-32-57(51)67(49-27-14-5-15-28-49)58(52)60(55)68-59(53)54/h1-40,50,56H
• InChIKey: PNBNVKGBAKLVRH-UHFFFAOYSA-N
• XLogP: 16.53
• 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	887.12
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 167401454) is 10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

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

The canonical SMILES for 10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is C1=CC(c2cccc3c2sc2c3ccc3c4ccccc4n(-c4ccccc4)c32)C(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=C1c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

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

The InChIKey is PNBNVKGBAKLVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4S/c1-6-19-41(20-7-1)46-37-47(42-21-8-2-9-22-42)39-48(38-46)45-33-34-50(56(40-45)63-65-61(43-23-10-3-11-24-43)64-62(66-63)44-25-12-4-13-26-44)53-30-18-31-54-55-36-35-52-51-29-16-17-32-57(51)67(49-27-14-5-15-28-49)58(52)60(55)68-59(53)54/h1-40,50,56H.

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

10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 887.12 g/mol, XLogP of 16.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167401454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).