11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole

C63H37N5S — CID 90211229

About 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole

11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 90211229) has the molecular formula C63H37N5S and a molecular weight of 896.09 g/mol. Its IUPAC name is 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 90211229
• Molecular Formula: C63H37N5S
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.28
• IUPAC Name: 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc%10sc%11ccccc%11c%10cc98)ccc76)cc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C63H37N5S/c1-3-15-38(16-4-1)61-64-62(39-17-5-2-6-18-39)66-63(65-61)40-27-30-45-46-31-28-41(34-51(46)44-20-8-7-19-43(44)50(45)33-40)67-55-24-12-9-21-47(55)52-35-42(29-32-57(52)67)68-56-25-13-10-22-48(56)53-37-60-54(36-58(53)68)49-23-11-14-26-59(49)69-60/h1-37H
• InChIKey: IBTAZHKRKFGVPU-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole (CID 90211229) is 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc%10sc%11ccccc%11c%10cc98)ccc76)cc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is IBTAZHKRKFGVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5S/c1-3-15-38(16-4-1)61-64-62(39-17-5-2-6-18-39)66-63(65-61)40-27-30-45-46-31-28-41(34-51(46)44-20-8-7-19-43(44)50(45)33-40)67-55-24-12-9-21-47(55)52-35-42(29-32-57(52)67)68-56-25-13-10-22-48(56)53-37-60-54(36-58(53)68)49-23-11-14-26-59(49)69-60/h1-37H.

What are the key properties of 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole?

11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 896.09 g/mol, XLogP of 16.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 90211229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).