12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine

C47H30N4 — CID 129122989

About 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine (PubChem CID 129122989) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
• PubChem CID: 129122989
• Molecular Formula: C47H30N4
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.25
• IUPAC Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c45)cc3)n2)cc1
• InChI: InChI=1S/C47H30N4/c1-4-14-31(15-5-1)41-30-42(32-16-6-2-7-17-32)50-47(49-41)34-26-24-33(25-27-34)45-44-38(36-20-10-12-22-40(36)48-45)28-29-39-37-21-11-13-23-43(37)51(46(39)44)35-18-8-3-9-19-35/h1-30H
• InChIKey: DOGDFWHICVHQNQ-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

The IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine (CID 129122989) is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine.

What is the SMILES notation for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

The canonical SMILES for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c45)cc3)n2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

The InChIKey is DOGDFWHICVHQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-14-31(15-5-1)41-30-42(32-16-6-2-7-17-32)50-47(49-41)34-26-24-33(25-27-34)45-44-38(36-20-10-12-22-40(36)48-45)28-29-39-37-21-11-13-23-43(37)51(46(39)44)35-18-8-3-9-19-35/h1-30H.

What are the key properties of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine?

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine has a molecular weight of 650.79 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine is sourced from PubChem (CID 129122989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).