11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

C42H25N3O2 — CID 118390332

About 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 118390332) has the molecular formula C42H25N3O2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

• Compound Name: 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
• PubChem CID: 118390332
• Molecular Formula: C42H25N3O2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.19
• IUPAC Name: 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
• SMILES: O=c1c2ccccc2c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc3c4ccccc4c(=O)n1c23
• InChI: InChI=1S/C42H25N3O2/c46-41-33-20-9-7-18-31(33)35-23-30(24-36-32-19-8-10-21-34(32)42(47)45(41)39(35)36)28-16-11-17-29(22-28)40-43-37(26-12-3-1-4-13-26)25-38(44-40)27-14-5-2-6-15-27/h1-25H
• InChIKey: PDHADOQMSBHCDD-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 64.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?

The IUPAC name of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 118390332) is 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.

What is the SMILES notation for 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?

The canonical SMILES for 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is O=c1c2ccccc2c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc3c4ccccc4c(=O)n1c23.

What is the InChIKey of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?

The InChIKey is PDHADOQMSBHCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O2/c46-41-33-20-9-7-18-31(33)35-23-30(24-36-32-19-8-10-21-34(32)42(47)45(41)39(35)36)28-16-11-17-29(22-28)40-43-37(26-12-3-1-4-13-26)25-38(44-40)27-14-5-2-6-15-27/h1-25H.

What are the key properties of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?

11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 603.68 g/mol, XLogP of 9.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 118390332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).