22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C41H25N5 — CID 129303447

About 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 129303447) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• PubChem CID: 129303447
• Molecular Formula: C41H25N5
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.21
• IUPAC Name: 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• SMILES: c1cncc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6cccnc6c6ncccc6c45)cc3)cc(-c3cccnc3)c2)c1
• InChI: InChI=1S/C41H25N5/c1-2-12-36-33(9-1)37-34-10-5-19-44-40(34)41-35(11-6-20-45-41)38(37)39(46-36)27-15-13-26(14-16-27)30-21-31(28-7-3-17-42-24-28)23-32(22-30)29-8-4-18-43-25-29/h1-25H
• InChIKey: LLCDDHZIRSCSQM-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	9.94
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 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The IUPAC name of 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 129303447) is 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

What is the SMILES notation for 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The canonical SMILES for 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is c1cncc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6cccnc6c6ncccc6c45)cc3)cc(-c3cccnc3)c2)c1.

What is the InChIKey of 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The InChIKey is LLCDDHZIRSCSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-2-12-36-33(9-1)37-34-10-5-19-44-40(34)41-35(11-6-20-45-41)38(37)39(46-36)27-15-13-26(14-16-27)30-21-31(28-7-3-17-42-24-28)23-32(22-30)29-8-4-18-43-25-29/h1-25H.

What are the key properties of 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 587.69 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 129303447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).