2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine

C50H30N4O — CID 146670632

About 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine

2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 146670632) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

• Compound Name: 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine
• PubChem CID: 146670632
• Molecular Formula: C50H30N4O
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.24
• IUPAC Name: 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc(-c7nc8ccccc8c8c7ccc7oc(-c9ccccc9)nc78)cc6)c5)nc4c3n2)cc1
• InChI: InChI=1S/C50H30N4O/c1-3-10-32(11-4-1)41-27-24-34-22-23-35-25-28-42(52-48(35)47(34)51-41)38-15-9-14-37(30-38)31-18-20-33(21-19-31)46-40-26-29-44-49(45(40)39-16-7-8-17-43(39)53-46)54-50(55-44)36-12-5-2-6-13-36/h1-30H
• InChIKey: RSVYQXCXCWQWIR-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?

The IUPAC name of 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine (CID 146670632) is 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine.

What is the SMILES notation for 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?

The canonical SMILES for 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc(-c7nc8ccccc8c8c7ccc7oc(-c9ccccc9)nc78)cc6)c5)nc4c3n2)cc1.

What is the InChIKey of 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?

The InChIKey is RSVYQXCXCWQWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-3-10-32(11-4-1)41-27-24-34-22-23-35-25-28-42(52-48(35)47(34)51-41)38-15-9-14-37(30-38)31-18-20-33(21-19-31)46-40-26-29-44-49(45(40)39-16-7-8-17-43(39)53-46)54-50(55-44)36-12-5-2-6-13-36/h1-30H.

What are the key properties of 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?

2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 702.82 g/mol, XLogP of 12.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 146670632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).