22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C53H33N — CID 121474703

About 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121474703) has the molecular formula C53H33N and a molecular weight of 683.85 g/mol. Its IUPAC name is 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 121474703
• Molecular Formula: C53H33N
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.26
• IUPAC Name: 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1cc(-c2cc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
• InChI: InChI=1S/C53H33N/c1-3-14-36-28-39(26-24-34(36)12-1)43-31-42(32-44(33-43)40-27-25-35-13-2-4-15-37(35)29-40)38-16-11-17-41(30-38)53-52-48-21-8-6-19-46(48)45-18-5-7-20-47(45)51(52)49-22-9-10-23-50(49)54-53/h1-33H
• InChIKey: LMVJRDHMPNPONH-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121474703) is 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cc(-c2cc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.

What is the InChIKey of 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is LMVJRDHMPNPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N/c1-3-14-36-28-39(26-24-34(36)12-1)43-31-42(32-44(33-43)40-27-25-35-13-2-4-15-37(35)29-40)38-16-11-17-41(30-38)53-52-48-21-8-6-19-46(48)45-18-5-7-20-47(45)51(52)49-22-9-10-23-50(49)54-53/h1-33H.

What are the key properties of 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 683.85 g/mol, XLogP of 14.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121474703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).