2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole

C66H40N6O — CID 166583391

About 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole

2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole (PubChem CID 166583391) has the molecular formula C66H40N6O and a molecular weight of 933.09 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
• PubChem CID: 166583391
• Molecular Formula: C66H40N6O
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.33
• IUPAC Name: 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc4cccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9cc%10ccccc%10c%10ccccc9%10)n8)c7c65)c4o3)c2)cc1
• InChI: InChI=1S/C66H40N6O/c1-4-19-41(20-5-1)45-37-46(42-21-6-2-7-22-42)39-47(38-45)65-67-56-31-18-34-59(62(56)73-65)71-57-32-16-14-29-51(57)53-35-36-54-52-30-15-17-33-58(52)72(61(54)60(53)71)66-69-63(43-23-8-3-9-24-43)68-64(70-66)55-40-44-25-10-11-26-48(44)49-27-12-13-28-50(49)55/h1-40H
• InChIKey: JKPSOWVPXPUADV-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

The IUPAC name of 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole (CID 166583391) is 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

The canonical SMILES for 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc4cccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9cc%10ccccc%10c%10ccccc9%10)n8)c7c65)c4o3)c2)cc1.

What is the InChIKey of 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

The InChIKey is JKPSOWVPXPUADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6O/c1-4-19-41(20-5-1)45-37-46(42-21-6-2-7-22-42)39-47(38-45)65-67-56-31-18-34-59(62(56)73-65)71-57-32-16-14-29-51(57)53-35-36-54-52-30-15-17-33-58(52)72(61(54)60(53)71)66-69-63(43-23-8-3-9-24-43)68-64(70-66)55-40-44-25-10-11-26-48(44)49-27-12-13-28-50(49)55/h1-40H.

What are the key properties of 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole has a molecular weight of 933.09 g/mol, XLogP of 16.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-7-[12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole is sourced from PubChem (CID 166583391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).