15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C51H32N2 — CID 126682892

About 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 126682892) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• PubChem CID: 126682892
• Molecular Formula: C51H32N2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.26
• IUPAC Name: 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• SMILES: c1ccc(-c2cc3c4c(cccc4c2)N(c2cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c2)c2cccnc2-3)cc1
• InChI: InChI=1S/C51H32N2/c1-2-12-33(13-3-1)39-29-38-17-10-23-48-50(38)47(32-39)51-49(24-11-27-52-51)53(48)40-18-9-16-36(30-40)34-14-8-15-35(28-34)37-25-26-45-43-21-5-4-19-41(43)42-20-6-7-22-44(42)46(45)31-37/h1-32H
• InChIKey: NIIKJKFELGILBU-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The IUPAC name of 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 126682892) is 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

What is the SMILES notation for 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The canonical SMILES for 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is c1ccc(-c2cc3c4c(cccc4c2)N(c2cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c2)c2cccnc2-3)cc1.

What is the InChIKey of 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The InChIKey is NIIKJKFELGILBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2/c1-2-12-33(13-3-1)39-29-38-17-10-23-48-50(38)47(32-39)51-49(24-11-27-52-51)53(48)40-18-9-16-36(30-40)34-14-8-15-35(28-34)37-25-26-45-43-21-5-4-19-41(43)42-20-6-7-22-44(42)46(45)31-37/h1-32H.

What are the key properties of 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene has a molecular weight of 672.83 g/mol, XLogP of 14.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 126682892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).