15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C51H32N2 — CID 126682882

About 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 126682882) 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]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 126682882
• Molecular Formula: C51H32N2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.26
• IUPAC Name: 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc(-c2cc3c4c(ccnc4c2)N(c2cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c2)c2ccccc2-3)cc1
• InChI: InChI=1S/C51H32N2/c1-2-12-33(13-3-1)38-31-47-45-22-8-9-23-49(45)53(50-26-27-52-48(32-38)51(47)50)39-17-11-16-36(29-39)34-14-10-15-35(28-34)37-24-25-44-42-20-5-4-18-40(42)41-19-6-7-21-43(41)46(44)30-37/h1-32H
• InChIKey: STQTXEUZQYHCMF-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]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 126682882) is 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(-c2cc3c4c(ccnc4c2)N(c2cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c2)c2ccccc2-3)cc1.

What is the InChIKey of 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

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

What are the key properties of 15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-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]-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 126682882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).