12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole

C51H32N4S — CID 163856451

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

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole (PubChem CID 163856451) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 163856451
• Molecular Formula: C51H32N4S
• Molecular Weight: 732.91 g/mol
• Exact Mass: 732.23
• IUPAC Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole
• SMILES: C1=CC2Sc3ccc4c5ccccc5n(-c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6c7ccccc7c7ccccc7c6c5)c4c3C2C=C1
• InChI: InChI=1S/C51H32N4S/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)42-30-33(29-41-36-21-8-7-19-34(36)35-20-9-10-23-38(35)46(41)42)55-43-25-13-11-22-37(43)39-27-28-45-47(48(39)55)40-24-12-14-26-44(40)56-45/h1-30,40,44H
• InChIKey: OYSASRVJNMSQHM-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.91
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole (CID 163856451) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole.

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

The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole is C1=CC2Sc3ccc4c5ccccc5n(-c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6c7ccccc7c7ccccc7c6c5)c4c3C2C=C1.

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

The InChIKey is OYSASRVJNMSQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)42-30-33(29-41-36-21-8-7-19-34(36)35-20-9-10-23-38(35)46(41)42)55-43-25-13-11-22-37(43)39-27-28-45-47(48(39)55)40-24-12-14-26-44(40)56-45/h1-30,40,44H.

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

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 732.91 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-4a,12c-dihydro-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 163856451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).