12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine

C49H31N3 — CID 129122894

About 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine

12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine (PubChem CID 129122894) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
• PubChem CID: 129122894
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5ccccc5nc(-c5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5)c4c32)cc1
• InChI: InChI=1S/C49H31N3/c1-2-14-35(15-3-1)52-46-24-11-7-20-40(46)42-30-29-41-37-17-4-8-21-43(37)50-48(47(41)49(42)52)33-27-25-32(26-28-33)34-13-12-16-36(31-34)51-44-22-9-5-18-38(44)39-19-6-10-23-45(39)51/h1-31H
• InChIKey: IQMLQPLROAHIPA-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

The IUPAC name of 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine (CID 129122894) is 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine.

What is the SMILES notation for 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

The canonical SMILES for 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine is c1ccc(-n2c3ccccc3c3ccc4c5ccccc5nc(-c5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5)c4c32)cc1.

What is the InChIKey of 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

The InChIKey is IQMLQPLROAHIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-14-35(15-3-1)52-46-24-11-7-20-40(46)42-30-29-41-37-17-4-8-21-43(37)50-48(47(41)49(42)52)33-27-25-32(26-28-33)34-13-12-16-36(31-34)51-44-22-9-5-18-38(44)39-19-6-10-23-45(39)51/h1-31H.

What are the key properties of 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine has a molecular weight of 661.81 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine is sourced from PubChem (CID 129122894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).