12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine

C45H27NO — CID 129123316

About 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine

12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine (PubChem CID 129123316) has the molecular formula C45H27NO and a molecular weight of 597.72 g/mol. Its IUPAC name is 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine
• PubChem CID: 129123316
• Molecular Formula: C45H27NO
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.21
• IUPAC Name: 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine
• SMILES: c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3ccc4c5ccccc5oc4c23)c1
• InChI: InChI=1S/C45H27NO/c1-2-9-29-24-32(17-16-28(29)8-1)34-21-20-33-25-31(18-19-35(33)26-34)30-10-7-11-36(27-30)44-43-39(37-12-3-5-14-41(37)46-44)22-23-40-38-13-4-6-15-42(38)47-45(40)43/h1-27H
• InChIKey: CWDKUAZGGFZUIJ-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	12.59
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 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?

The IUPAC name of 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine (CID 129123316) is 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine.

What is the SMILES notation for 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?

The canonical SMILES for 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine is c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3ccc4c5ccccc5oc4c23)c1.

What is the InChIKey of 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?

The InChIKey is CWDKUAZGGFZUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO/c1-2-9-29-24-32(17-16-28(29)8-1)34-21-20-33-25-31(18-19-35(33)26-34)30-10-7-11-36(27-30)44-43-39(37-12-3-5-14-41(37)46-44)22-23-40-38-13-4-6-15-42(38)47-45(40)43/h1-27H.

What are the key properties of 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?

12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine has a molecular weight of 597.72 g/mol, XLogP of 12.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine is sourced from PubChem (CID 129123316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).