9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine

C53H34N4 — CID 138661984

About 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine

9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine (PubChem CID 138661984) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine.

Molecular Properties

• Compound Name: 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine
• PubChem CID: 138661984
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5c6ccc7c8ccccc8c(-c8ccccc8)nc7c6n(-c6ccccc6)c5c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H34N4/c1-5-16-35(17-6-1)47-34-48(55-53(54-47)37-20-9-3-10-21-37)40-23-15-22-38(32-40)39-28-29-43-46-31-30-45-42-26-13-14-27-44(42)50(36-18-7-2-8-19-36)56-51(45)52(46)57(49(43)33-39)41-24-11-4-12-25-41/h1-34H
• InChIKey: PHUQKPJUPCNXOF-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
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 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine?

The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine (CID 138661984) is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine.

What is the SMILES notation for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine?

The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine is c1ccc(-c2cc(-c3cccc(-c4ccc5c6ccc7c8ccccc8c(-c8ccccc8)nc7c6n(-c6ccccc6)c5c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine?

The InChIKey is PHUQKPJUPCNXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-5-16-35(17-6-1)47-34-48(55-53(54-47)37-20-9-3-10-21-37)40-23-15-22-38(32-40)39-28-29-43-46-31-30-45-42-26-13-14-27-44(42)50(36-18-7-2-8-19-36)56-51(45)52(46)57(49(43)33-39)41-24-11-4-12-25-41/h1-34H.

What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine?

9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine is sourced from PubChem (CID 138661984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).