7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C56H35N5S — CID 153459989

About 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 153459989) has the molecular formula C56H35N5S and a molecular weight of 810.00 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 153459989
• Molecular Formula: C56H35N5S
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.26
• IUPAC Name: 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2cccc(-c3cnc(-c4cccc5sc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C56H35N5S/c1-5-17-36(18-6-1)39-23-15-24-40(33-39)41-34-47(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)51(57-35-41)45-28-16-30-49-50(45)46-32-31-44-43-27-13-14-29-48(43)61(52(44)53(46)62-49)42-25-11-4-12-26-42/h1-35H
• InChIKey: CTEPVBRYAJKFIA-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 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 153459989) is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cccc(-c3cnc(-c4cccc5sc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

What is the InChIKey of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

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

What are the key properties of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]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 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 153459989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).