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

C57H37N5S — CID 168747989

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

12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 168747989) has the molecular formula C57H37N5S and a molecular weight of 824.03 g/mol. Its IUPAC name is 12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 168747989
• Molecular Formula: C57H37N5S
• Molecular Weight: 824.03 g/mol
• Exact Mass: 823.28
• IUPAC Name: 12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc(-c2nc(Cc3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H37N5S/c1-5-17-37(18-6-1)44-30-29-41(34-48(44)38-19-7-2-8-20-38)43-33-42(35-52-59-55(39-21-9-3-10-22-39)61-56(60-52)40-23-11-4-12-24-40)57(58-36-43)62-49-27-15-13-25-45(49)46-31-32-51-53(54(46)62)47-26-14-16-28-50(47)63-51/h1-34,36H,35H2
• InChIKey: MSNRBJLYGQGCJV-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.03
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (CID 168747989) is 12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.

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

The canonical SMILES for 12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(Cc3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is MSNRBJLYGQGCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5S/c1-5-17-37(18-6-1)44-30-29-41(34-48(44)38-19-7-2-8-20-38)43-33-42(35-52-59-55(39-21-9-3-10-22-39)61-56(60-52)40-23-11-4-12-24-40)57(58-36-43)62-49-27-15-13-25-45(49)46-31-32-51-53(54(46)62)47-26-14-16-28-50(47)63-51/h1-34,36H,35H2.

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

12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 824.03 g/mol, XLogP of 14.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-(3,4-diphenylphenyl)-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 168747989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).