3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole

C57H35N5S — CID 171591426

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171591426) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 171591426
• Molecular Formula: C57H35N5S
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.26
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc3c4ccccc4n(-c4cccc5c4sc4c5ccc5c6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6n(-c6ccccc6)c54)c3c2)cc1
• InChI: InChI=1S/C57H35N5S/c1-5-16-36(17-6-1)39-28-30-43-42-24-13-14-26-48(42)62(51(43)35-39)50-27-15-25-45-46-32-31-44-47-34-40(29-33-49(47)61(41-22-11-4-12-23-41)52(44)54(46)63-53(45)50)57-59-55(37-18-7-2-8-19-37)58-56(60-57)38-20-9-3-10-21-38/h1-35H
• InChIKey: WCIMTFMYRMQGSF-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.01
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole (CID 171591426) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc3c4ccccc4n(-c4cccc5c4sc4c5ccc5c6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6n(-c6ccccc6)c54)c3c2)cc1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is WCIMTFMYRMQGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-5-16-36(17-6-1)39-28-30-43-42-24-13-14-26-48(42)62(51(43)35-39)50-27-15-25-45-46-32-31-44-47-34-40(29-33-49(47)61(41-22-11-4-12-23-41)52(44)54(46)63-53(45)50)57-59-55(37-18-7-2-8-19-37)58-56(60-57)38-20-9-3-10-21-38/h1-35H.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 822.01 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171591426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).