3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline

C48H31N3 — CID 147220755

About 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline

3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline (PubChem CID 147220755) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline.

Molecular Properties

• Compound Name: 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline
• PubChem CID: 147220755
• Molecular Formula: C48H31N3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.25
• IUPAC Name: 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline
• SMILES: c1ccc(-c2c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c3ccccc3c3cnc(-c4ccc5ccccc5c4)cc23)cc1
• InChI: InChI=1S/C48H31N3/c1-3-15-33(16-4-1)46-41-30-44(35-27-26-32-14-7-8-17-34(32)28-35)49-31-42(41)39-22-9-10-23-40(39)47(46)36-18-13-19-37(29-36)48-50-43-24-11-12-25-45(43)51(48)38-20-5-2-6-21-38/h1-31H
• InChIKey: CHACPMLWAXDRFQ-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	12.55
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 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline?

The IUPAC name of 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline (CID 147220755) is 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline.

What is the SMILES notation for 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline?

The canonical SMILES for 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline is c1ccc(-c2c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c3ccccc3c3cnc(-c4ccc5ccccc5c4)cc23)cc1.

What is the InChIKey of 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline?

The InChIKey is CHACPMLWAXDRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-3-15-33(16-4-1)46-41-30-44(35-27-26-32-14-7-8-17-34(32)28-35)49-31-42(41)39-22-9-10-23-40(39)47(46)36-18-13-19-37(29-36)48-50-43-24-11-12-25-45(43)51(48)38-20-5-2-6-21-38/h1-31H.

What are the key properties of 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline?

3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline has a molecular weight of 649.80 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-2-yl-5-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzo[h]isoquinoline is sourced from PubChem (CID 147220755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).