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

C62H39N5S — CID 153460402

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

2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 153460402) has the molecular formula C62H39N5S and a molecular weight of 886.10 g/mol. Its IUPAC name is 2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 153460402
• Molecular Formula: C62H39N5S
• Molecular Weight: 886.10 g/mol
• Exact Mass: 885.29
• IUPAC Name: 2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cnc(-c4ccc5sc6ccc7c8ccccc8n(-c8ccccc8)c7c6c5c4)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C62H39N5S/c1-6-18-40(19-7-1)45-34-46(41-20-8-2-9-21-41)36-47(35-45)48-38-53(62-65-60(42-22-10-3-11-23-42)64-61(66-62)43-24-12-4-13-25-43)58(63-39-48)44-30-32-55-52(37-44)57-56(68-55)33-31-51-50-28-16-17-29-54(50)67(59(51)57)49-26-14-5-15-27-49/h1-39H
• InChIKey: YLPRCYMLILPKBT-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.10
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (CID 153460402) is 2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

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

The canonical SMILES for 2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cnc(-c4ccc5sc6ccc7c8ccccc8n(-c8ccccc8)c7c6c5c4)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

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

The InChIKey is YLPRCYMLILPKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5S/c1-6-18-40(19-7-1)45-34-46(41-20-8-2-9-21-41)36-47(35-45)48-38-53(62-65-60(42-22-10-3-11-23-42)64-61(66-62)43-24-12-4-13-25-43)58(63-39-48)44-30-32-55-52(37-44)57-56(68-55)33-31-51-50-28-16-17-29-54(50)67(59(51)57)49-26-14-5-15-27-49/h1-39H.

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

2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 886.10 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 153460402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).