11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine

C45H28N2 — CID 129123067

About 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine

11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine (PubChem CID 129123067) has the molecular formula C45H28N2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine
• PubChem CID: 129123067
• Molecular Formula: C45H28N2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.23
• IUPAC Name: 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine
• SMILES: c1ccc(-c2nc3ccccc3c3ccc4c5ccccc5n(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)c4c23)cc1
• InChI: InChI=1S/C45H28N2/c1-2-13-29(14-3-1)44-43-38(36-21-8-10-23-41(36)46-44)25-26-39-37-22-9-11-24-42(37)47(45(39)43)32-17-12-16-30(27-32)40-28-31-15-4-5-18-33(31)34-19-6-7-20-35(34)40/h1-28H
• InChIKey: FIIZOPBDYSOXFC-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine?

The IUPAC name of 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine (CID 129123067) is 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine.

What is the SMILES notation for 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine?

The canonical SMILES for 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine is c1ccc(-c2nc3ccccc3c3ccc4c5ccccc5n(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)c4c23)cc1.

What is the InChIKey of 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine?

The InChIKey is FIIZOPBDYSOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2/c1-2-13-29(14-3-1)44-43-38(36-21-8-10-23-41(36)46-44)25-26-39-37-22-9-11-24-42(37)47(45(39)43)32-17-12-16-30(27-32)40-28-31-15-4-5-18-33(31)34-19-6-7-20-35(34)40/h1-28H.

What are the key properties of 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine?

11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine has a molecular weight of 596.73 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine is sourced from PubChem (CID 129123067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).