6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene

C48H31N5 — CID 154621778

About 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene (PubChem CID 154621778) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene.

Molecular Properties

• Compound Name: 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene
• PubChem CID: 154621778
• Molecular Formula: C48H31N5
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.26
• IUPAC Name: 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc5c4nc(-c4ccccc4)c4ccn6cc(-c7ccccc7)nc6c45)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C48H31N5/c1-5-15-32(16-6-1)41-30-42(50-47(49-41)35-21-11-4-12-22-35)37-24-13-23-36(29-37)38-25-14-26-39-44-40(45(52-46(38)39)34-19-9-3-10-20-34)27-28-53-31-43(51-48(44)53)33-17-7-2-8-18-33/h1-31H
• InChIKey: SIVNXKJIAWCVGI-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 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?

The IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene (CID 154621778) is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene.

What is the SMILES notation for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?

The canonical SMILES for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene is c1ccc(-c2cc(-c3cccc(-c4cccc5c4nc(-c4ccccc4)c4ccn6cc(-c7ccccc7)nc6c45)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?

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

What are the key properties of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene?

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-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 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 154621778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).