21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene

C28H19N5O3 — CID 10624306

About 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene

21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene (PubChem CID 10624306) has the molecular formula C28H19N5O3 and a molecular weight of 473.49 g/mol. Its IUPAC name is 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene.

Molecular Properties

• Compound Name: 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
• PubChem CID: 10624306
• Molecular Formula: C28H19N5O3
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.15
• IUPAC Name: 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene
• SMILES: O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CON=C4c5ccccc5-c5ccccc5C432)cc1
• InChI: InChI=1S/C28H19N5O3/c34-33(35)21-16-14-20(15-17-21)32-28-25-13-7-6-11-23(25)22-10-4-5-12-24(22)26(28)30-36-18-31(28)27(29-32)19-8-2-1-3-9-19/h1-17H,18H2
• InChIKey: HNBZXCOTXIPXKS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

The IUPAC name of 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene (CID 10624306) is 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene.

What is the SMILES notation for 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

The canonical SMILES for 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CON=C4c5ccccc5-c5ccccc5C432)cc1.

What is the InChIKey of 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

The InChIKey is HNBZXCOTXIPXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O3/c34-33(35)21-16-14-20(15-17-21)32-28-25-13-7-6-11-23(25)22-10-4-5-12-24(22)26(28)30-36-18-31(28)27(29-32)19-8-2-1-3-9-19/h1-17H,18H2.

What are the key properties of 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene?

21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene has a molecular weight of 473.49 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-nitrophenyl)-19-phenyl-16-oxa-15,18,20,21-tetrazapentacyclo[12.7.0.01,18.02,7.08,13]henicosa-2,4,6,8,10,12,14,19-octaene is sourced from PubChem (CID 10624306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).