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

C56H35N5S — CID 153460175

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

12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 153460175) has the molecular formula C56H35N5S and a molecular weight of 810.00 g/mol. Its IUPAC name is 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 153460175
• Molecular Formula: C56H35N5S
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.26
• IUPAC Name: 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cnc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/C56H35N5S/c1-5-17-36(18-6-1)40-31-41(37-19-7-2-8-20-37)33-42(32-40)43-34-47(55-59-53(38-21-9-3-10-22-38)58-54(60-55)39-23-11-4-12-24-39)56(57-35-43)61-48-27-15-13-25-44(48)45-29-30-50-51(52(45)61)46-26-14-16-28-49(46)62-50/h1-35H
• InChIKey: YBLACDXGELQNKM-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 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (CID 153460175) is 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.

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

The canonical SMILES for 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cnc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

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

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

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

12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-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 12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 153460175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).