5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene

C32H20N4 — CID 144868938

About 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene

5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene (PubChem CID 144868938) has the molecular formula C32H20N4 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
• PubChem CID: 144868938
• Molecular Formula: C32H20N4
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.17
• IUPAC Name: 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
• SMILES: c1ccc(-c2nccc(-n3c4cccc5ccc6cc7c(ccn7-c7ccccc7)c3c6c54)n2)cc1
• InChI: InChI=1S/C32H20N4/c1-3-8-22(9-4-1)32-33-18-16-28(34-32)36-26-13-7-10-21-14-15-23-20-27-25(31(36)30(23)29(21)26)17-19-35(27)24-11-5-2-6-12-24/h1-20H
• InChIKey: AQADFWPOCMPXDN-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	7.78
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 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?

The IUPAC name of 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene (CID 144868938) is 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene.

What is the SMILES notation for 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?

The canonical SMILES for 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene is c1ccc(-c2nccc(-n3c4cccc5ccc6cc7c(ccn7-c7ccccc7)c3c6c54)n2)cc1.

What is the InChIKey of 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?

The InChIKey is AQADFWPOCMPXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4/c1-3-8-22(9-4-1)32-33-18-16-28(34-32)36-26-13-7-10-21-14-15-23-20-27-25(31(36)30(23)29(21)26)17-19-35(27)24-11-5-2-6-12-24/h1-20H.

What are the key properties of 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?

5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene has a molecular weight of 460.54 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene is sourced from PubChem (CID 144868938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).