21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one

C34H26N2O — CID 123790370

About 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one

21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one (PubChem CID 123790370) has the molecular formula C34H26N2O and a molecular weight of 478.60 g/mol. Its IUPAC name is 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one.

Molecular Properties

• Compound Name: 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one
• PubChem CID: 123790370
• Molecular Formula: C34H26N2O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.20
• IUPAC Name: 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one
• SMILES: CCCc1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2c(=O)n4-c2ccccc2)cc1
• InChI: InChI=1S/C34H26N2O/c1-2-10-23-17-19-25(20-18-23)35-31-16-9-8-14-27(31)30-22-33-29(21-32(30)35)26-13-6-7-15-28(26)34(37)36(33)24-11-4-3-5-12-24/h3-9,11-22H,2,10H2,1H3
• InChIKey: UZYNIKAYBZCXJO-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 26.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	8.19
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 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one?

The IUPAC name of 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one (CID 123790370) is 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one.

What is the SMILES notation for 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one?

The canonical SMILES for 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one is CCCc1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2c(=O)n4-c2ccccc2)cc1.

What is the InChIKey of 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one?

The InChIKey is UZYNIKAYBZCXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O/c1-2-10-23-17-19-25(20-18-23)35-31-16-9-8-14-27(31)30-22-33-29(21-32(30)35)26-13-6-7-15-28(26)34(37)36(33)24-11-4-3-5-12-24/h3-9,11-22H,2,10H2,1H3.

What are the key properties of 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one?

21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one has a molecular weight of 478.60 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one is sourced from PubChem (CID 123790370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).