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

C63H39N5S — CID 171402662

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

5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 171402662) has the molecular formula C63H39N5S and a molecular weight of 898.11 g/mol. Its IUPAC name is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 171402662
• Molecular Formula: C63H39N5S
• Molecular Weight: 898.11 g/mol
• Exact Mass: 897.29
• IUPAC Name: 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)c4)cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)n2)cc1
• InChI: InChI=1S/C63H39N5S/c1-4-17-40(18-5-1)61-64-62(41-19-6-2-7-20-41)66-63(65-61)46-36-44(35-45(37-46)43-31-32-50-49-25-10-13-28-54(49)67(57(50)39-43)47-22-8-3-9-23-47)42-21-16-24-48(38-42)68-55-29-14-11-27-53(55)59-56(68)34-33-52-51-26-12-15-30-58(51)69-60(52)59/h1-39H
• InChIKey: QPOWDTYHUQFCGU-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.11
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 171402662) is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)c4)cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)n2)cc1.

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

The InChIKey is QPOWDTYHUQFCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5S/c1-4-17-40(18-5-1)61-64-62(41-19-6-2-7-20-41)66-63(65-61)46-36-44(35-45(37-46)43-31-32-50-49-25-10-13-28-54(49)67(57(50)39-43)47-22-8-3-9-23-47)42-21-16-24-48(38-42)68-55-29-14-11-27-53(55)59-56(68)34-33-52-51-26-12-15-30-58(51)69-60(52)59/h1-39H.

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

5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 898.11 g/mol, XLogP of 16.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 171402662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).