8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

C56H35N5S — CID 167401432

About 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 167401432) has the molecular formula C56H35N5S and a molecular weight of 810.00 g/mol. Its IUPAC name is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 167401432
• Molecular Formula: C56H35N5S
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.26
• IUPAC Name: 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2ccc(-c3cnc(-c4cccc5sc6c(ccc7c6c6ccccc6n7-c6ccccc6)c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
• InChI: InChI=1S/C56H35N5S/c1-5-16-36(17-6-1)37-28-30-38(31-29-37)41-34-46(56-59-54(39-18-7-2-8-19-39)58-55(60-56)40-20-9-3-10-21-40)52(57-35-41)44-25-15-27-49-50(44)45-32-33-48-51(53(45)62-49)43-24-13-14-26-47(43)61(48)42-22-11-4-12-23-42/h1-35H
• InChIKey: SYLHDQKDOQLDNU-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 167401432) is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2ccc(-c3cnc(-c4cccc5sc6c(ccc7c6c6ccccc6n7-c6ccccc6)c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1.

What is the InChIKey of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is SYLHDQKDOQLDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5S/c1-5-16-36(17-6-1)37-28-30-38(31-29-37)41-34-46(56-59-54(39-18-7-2-8-19-39)58-55(60-56)40-20-9-3-10-21-40)52(57-35-41)44-25-15-27-49-50(44)45-32-33-48-51(53(45)62-49)43-24-13-14-26-47(43)61(48)42-22-11-4-12-23-42/h1-35H.

What are the key properties of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?

8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 810.00 g/mol, XLogP of 14.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-2-pyridinyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 167401432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).