6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine

C59H37N3 — CID 122665699

About 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine

6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665699) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122665699
• Molecular Formula: C59H37N3
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.30
• IUPAC Name: 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6cc7c(-c8ccc9ccccc9c8)nc8ccccc8c7c7ccccc67)c5)cc4)c4ccccc4n3)c2)cc1
• InChI: InChI=1S/C59H37N3/c1-2-14-38(15-3-1)44-19-13-21-47(36-44)59-61-55-27-11-9-25-51(55)57(62-59)41-31-28-40(29-32-41)43-18-12-20-45(34-43)52-37-53-56(49-23-7-6-22-48(49)52)50-24-8-10-26-54(50)60-58(53)46-33-30-39-16-4-5-17-42(39)35-46/h1-37H
• InChIKey: LCIHFVYCUXEIFM-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	15.64
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 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine (CID 122665699) is 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6cc7c(-c8ccc9ccccc9c8)nc8ccccc8c7c7ccccc67)c5)cc4)c4ccccc4n3)c2)cc1.

What is the InChIKey of 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

The InChIKey is LCIHFVYCUXEIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-2-14-38(15-3-1)44-19-13-21-47(36-44)59-61-55-27-11-9-25-51(55)57(62-59)41-31-28-40(29-32-41)43-18-12-20-45(34-43)52-37-53-56(49-23-7-6-22-48(49)52)50-24-8-10-26-54(50)60-58(53)46-33-30-39-16-4-5-17-42(39)35-46/h1-37H.

What are the key properties of 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine?

6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 787.97 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).