12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C44H31N3 — CID 139567435

About 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 139567435) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 139567435
• Molecular Formula: C44H31N3
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.25
• IUPAC Name: 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c21
• InChI: InChI=1S/C44H31N3/c1-44(2)36-23-12-11-22-34(36)42-40(44)39(35-25-24-28-14-9-10-21-33(28)41(35)47-42)31-19-13-20-32(26-31)43-45-37(29-15-5-3-6-16-29)27-38(46-43)30-17-7-4-8-18-30/h3-27H,1-2H3
• InChIKey: UOMKYMZOUSDLQM-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 139567435) is 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c21.

What is the InChIKey of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is UOMKYMZOUSDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)36-23-12-11-22-34(36)42-40(44)39(35-25-24-28-14-9-10-21-33(28)41(35)47-42)31-19-13-20-32(26-31)43-45-37(29-15-5-3-6-16-29)27-38(46-43)30-17-7-4-8-18-30/h3-27H,1-2H3.

What are the key properties of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 601.75 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 139567435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).