9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

C48H31N5 — CID 154621697

About 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (PubChem CID 154621697) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

Molecular Properties

• Compound Name: 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• PubChem CID: 154621697
• Molecular Formula: C48H31N5
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.26
• IUPAC Name: 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• SMILES: c1ccc(-c2cn3ccc4c(-c5ccc(-c6ccc(-c7cc(-c8ccccn8)cc(-c8ccccn8)c7)cc6)cc5)nc5ccccc5c4c3n2)cc1
• InChI: InChI=1S/C48H31N5/c1-2-10-35(11-3-1)45-31-53-27-24-41-46(48(53)52-45)40-12-4-5-15-44(40)51-47(41)36-22-20-33(21-23-36)32-16-18-34(19-17-32)37-28-38(42-13-6-8-25-49-42)30-39(29-37)43-14-7-9-26-50-43/h1-31H
• InChIKey: VDWHCNFVSFTZLR-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The IUPAC name of 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (CID 154621697) is 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

What is the SMILES notation for 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The canonical SMILES for 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is c1ccc(-c2cn3ccc4c(-c5ccc(-c6ccc(-c7cc(-c8ccccn8)cc(-c8ccccn8)c7)cc6)cc5)nc5ccccc5c4c3n2)cc1.

What is the InChIKey of 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The InChIKey is VDWHCNFVSFTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5/c1-2-10-35(11-3-1)45-31-53-27-24-41-46(48(53)52-45)40-12-4-5-15-44(40)51-47(41)36-22-20-33(21-23-36)32-16-18-34(19-17-32)37-28-38(42-13-6-8-25-49-42)30-39(29-37)43-14-7-9-26-50-43/h1-31H.

What are the key properties of 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene has a molecular weight of 677.81 g/mol, XLogP of 11.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 154621697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).