3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C40H30N4 — CID 164805052

About 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 164805052) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 164805052
• Molecular Formula: C40H30N4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.25
• IUPAC Name: 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: CC(C)(c1cccc(-c2ccccn2)c1)c1ccc2c(c1)c1ncccc1c1nc(-c3ccccc3)c(-c3ccccc3)n21
• InChI: InChI=1S/C40H30N4/c1-40(2,30-18-11-17-29(25-30)34-20-9-10-23-41-34)31-21-22-35-33(26-31)37-32(19-12-24-42-37)39-43-36(27-13-5-3-6-14-27)38(44(35)39)28-15-7-4-8-16-28/h3-26H,1-2H3
• InChIKey: RNVKBAKVYWOKEX-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 164805052) is 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is CC(C)(c1cccc(-c2ccccn2)c1)c1ccc2c(c1)c1ncccc1c1nc(-c3ccccc3)c(-c3ccccc3)n21.

What is the InChIKey of 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is RNVKBAKVYWOKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-40(2,30-18-11-17-29(25-30)34-20-9-10-23-41-34)31-21-22-35-33(26-31)37-32(19-12-24-42-37)39-43-36(27-13-5-3-6-14-27)38(44(35)39)28-15-7-4-8-16-28/h3-26H,1-2H3.

What are the key properties of 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 566.71 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 164805052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).