22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C42H26N4 — CID 121474868

About 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 121474868) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

• Compound Name: 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• PubChem CID: 121474868
• Molecular Formula: C42H26N4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.22
• IUPAC Name: 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccncc5c5c6ccccc6c6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C42H26N4/c1-3-12-27(13-4-1)37-25-38(28-14-5-2-6-15-28)46-42(45-37)30-17-11-16-29(24-30)41-40-34-21-10-8-19-32(34)31-18-7-9-20-33(31)39(40)35-26-43-23-22-36(35)44-41/h1-26H
• InChIKey: UTDQVQNVNDWJJH-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	10.55
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-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The IUPAC name of 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 121474868) is 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

What is the SMILES notation for 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The canonical SMILES for 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccncc5c5c6ccccc6c6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The InChIKey is UTDQVQNVNDWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-3-12-27(13-4-1)37-25-38(28-14-5-2-6-15-28)46-42(45-37)30-17-11-16-29(24-30)41-40-34-21-10-8-19-32(34)31-18-7-9-20-33(31)39(40)35-26-43-23-22-36(35)44-41/h1-26H.

What are the key properties of 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 586.70 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 121474868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).