8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

C57H35N3 — CID 122665222

About 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665222) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• PubChem CID: 122665222
• Molecular Formula: C57H35N3
• Molecular Weight: 761.93 g/mol
• Exact Mass: 761.28
• IUPAC Name: 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• SMILES: c1ccc2cc(-c3nc4ccccc4c4c3cc(-c3ccc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc3)c3ccccc34)ccc2c1
• InChI: InChI=1S/C57H35N3/c1-2-16-41-33-42(32-27-36(41)13-1)56-51-34-50(45-21-7-8-22-47(45)55(51)49-23-9-10-26-52(49)58-56)39-28-30-40(31-29-39)53-35-54(46-24-11-17-37-14-3-5-19-43(37)46)60-57(59-53)48-25-12-18-38-15-4-6-20-44(38)48/h1-35H
• InChIKey: ZBAXOPICQGSHFN-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.93
LogP ≤ 5	15.13
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 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The IUPAC name of 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665222) is 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

What is the SMILES notation for 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The canonical SMILES for 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1ccc2cc(-c3nc4ccccc4c4c3cc(-c3ccc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc3)c3ccccc34)ccc2c1.

What is the InChIKey of 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The InChIKey is ZBAXOPICQGSHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c1-2-16-41-33-42(32-27-36(41)13-1)56-51-34-50(45-21-7-8-22-47(45)55(51)49-23-9-10-26-52(49)58-56)39-28-30-40(31-29-39)53-35-54(46-24-11-17-37-14-3-5-19-43(37)46)60-57(59-53)48-25-12-18-38-15-4-6-20-44(38)48/h1-35H.

What are the key properties of 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine has a molecular weight of 761.93 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 122665222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).