22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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

C48H30N4 — CID 121475169

About 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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 121475169) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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: 121475169
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)c3)cc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C48H30N4/c1-2-14-31(15-3-1)48-51-43(30-44(52-48)42-26-10-11-27-49-42)34-18-12-16-32(28-34)33-17-13-19-35(29-33)47-46-39-23-7-5-21-37(39)36-20-4-6-22-38(36)45(46)40-24-8-9-25-41(40)50-47/h1-30H
• InChIKey: SCUFNDOKQYVKQB-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.21
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 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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 121475169) is 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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 c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)c3)cc(-c3ccccn3)n2)cc1.

What is the InChIKey of 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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 SCUFNDOKQYVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-2-14-31(15-3-1)48-51-43(30-44(52-48)42-26-10-11-27-49-42)34-18-12-16-32(28-34)33-17-13-19-35(29-33)47-46-39-23-7-5-21-37(39)36-20-4-6-22-38(36)45(46)40-24-8-9-25-41(40)50-47/h1-30H.

What are the key properties of 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-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 121475169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).