17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one

C31H19N3O — CID 171448195

About 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one

17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one (PubChem CID 171448195) has the molecular formula C31H19N3O and a molecular weight of 449.51 g/mol. Its IUPAC name is 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one.

Molecular Properties

• Compound Name: 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one
• PubChem CID: 171448195
• Molecular Formula: C31H19N3O
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.15
• IUPAC Name: 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one
• SMILES: O=c1nc2c3ccccc3c3ccccc3n2c2nc(-c3ccccc3)cc(-c3ccccc3)c12
• InChI: InChI=1S/C31H19N3O/c35-31-28-25(20-11-3-1-4-12-20)19-26(21-13-5-2-6-14-21)32-30(28)34-27-18-10-9-16-23(27)22-15-7-8-17-24(22)29(34)33-31/h1-19H
• InChIKey: MDUNRUBIHCWTIX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	6.88
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 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?

The IUPAC name of 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one (CID 171448195) is 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one.

What is the SMILES notation for 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?

The canonical SMILES for 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one is O=c1nc2c3ccccc3c3ccccc3n2c2nc(-c3ccccc3)cc(-c3ccccc3)c12.

What is the InChIKey of 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?

The InChIKey is MDUNRUBIHCWTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O/c35-31-28-25(20-11-3-1-4-12-20)19-26(21-13-5-2-6-14-21)32-30(28)34-27-18-10-9-16-23(27)22-15-7-8-17-24(22)29(34)33-31/h1-19H.

What are the key properties of 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?

17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one has a molecular weight of 449.51 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one is sourced from PubChem (CID 171448195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).