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

C43H25N5 — CID 146408591

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

21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 146408591) has the molecular formula C43H25N5 and a molecular weight of 611.71 g/mol. Its IUPAC name is 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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: 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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: 146408591
• Molecular Formula: C43H25N5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.21
• IUPAC Name: 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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(-c2ncc(-c3ccnc4c3ccc3cccnc34)cn2)cc(-c2nc3c4ccccc4c4ccccc4c3c3ccccc23)c1
• InChI: InChI=1S/C43H25N5/c1-3-14-33-31(12-1)32-13-2-5-16-35(32)41-38(33)34-15-4-6-17-36(34)39(48-41)27-9-7-10-28(23-27)43-46-24-29(25-47-43)30-20-22-45-42-37(30)19-18-26-11-8-21-44-40(26)42/h1-25H
• InChIKey: UEERENPRUGGETF-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	10.58
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 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 146408591) is 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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(-c2ncc(-c3ccnc4c3ccc3cccnc34)cn2)cc(-c2nc3c4ccccc4c4ccccc4c3c3ccccc23)c1.

What is the InChIKey of 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 UEERENPRUGGETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5/c1-3-14-33-31(12-1)32-13-2-5-16-35(32)41-38(33)34-15-4-6-17-36(34)39(48-41)27-9-7-10-28(23-27)43-46-24-29(25-47-43)30-20-22-45-42-37(30)19-18-26-11-8-21-44-40(26)42/h1-25H.

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

21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 611.71 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 146408591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).