22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C46H28N6 — CID 121475222

About 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121475222) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 121475222
• Molecular Formula: C46H28N6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.24
• IUPAC Name: 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1cc(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)c1
• InChI: InChI=1S/C46H28N6/c1-3-15-37-35(13-1)36-14-2-4-16-38(36)42-41(37)39-17-5-6-18-40(39)49-43(42)33-11-7-9-31(27-33)32-10-8-12-34(28-32)46-51-44(29-19-23-47-24-20-29)50-45(52-46)30-21-25-48-26-22-30/h1-28H
• InChIKey: MQZYBOWISZERQH-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121475222) is 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cc(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)c1.

What is the InChIKey of 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is MQZYBOWISZERQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-3-15-37-35(13-1)36-14-2-4-16-38(36)42-41(37)39-17-5-6-18-40(39)49-43(42)33-11-7-9-31(27-33)32-10-8-12-34(28-32)46-51-44(29-19-23-47-24-20-29)50-45(52-46)30-21-25-48-26-22-30/h1-28H.

What are the key properties of 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 664.77 g/mol, XLogP of 11.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121475222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).