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

C54H32N6O — CID 166583235

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

7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole (PubChem CID 166583235) has the molecular formula C54H32N6O and a molecular weight of 780.89 g/mol. Its IUPAC name is 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole
• PubChem CID: 166583235
• Molecular Formula: C54H32N6O
• Molecular Weight: 780.89 g/mol
• Exact Mass: 780.26
• IUPAC Name: 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccc9c(ccc%10ccccc%109)c8)oc67)c5c43)n2)cc1
• InChI: InChI=1S/C54H32N6O/c1-3-15-34(16-4-1)51-56-52(35-17-5-2-6-18-35)58-54(57-51)60-46-24-12-10-21-41(46)43-31-30-42-40-20-9-11-23-45(40)59(48(42)49(43)60)47-25-13-22-44-50(47)61-53(55-44)37-28-29-39-36(32-37)27-26-33-14-7-8-19-38(33)39/h1-32H
• InChIKey: ZBRHWUAZVRDHHA-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.89
LogP ≤ 5	13.51
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 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole?

The IUPAC name of 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole (CID 166583235) is 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole.

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

The canonical SMILES for 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccc9c(ccc%10ccccc%109)c8)oc67)c5c43)n2)cc1.

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

The InChIKey is ZBRHWUAZVRDHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N6O/c1-3-15-34(16-4-1)51-56-52(35-17-5-2-6-18-35)58-54(57-51)60-46-24-12-10-21-41(46)43-31-30-42-40-20-9-11-23-45(40)59(48(42)49(43)60)47-25-13-22-44-50(47)61-53(55-44)37-28-29-39-36(32-37)27-26-33-14-7-8-19-38(33)39/h1-32H.

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

7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole has a molecular weight of 780.89 g/mol, XLogP of 13.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-phenanthren-2-yl-1,3-benzoxazole is sourced from PubChem (CID 166583235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).