2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone

C23H25N2O4P — CID 102354020

About 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone

2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone (PubChem CID 102354020) has the molecular formula C23H25N2O4P and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone.

Molecular Properties

• Compound Name: 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone
• PubChem CID: 102354020
• Molecular Formula: C23H25N2O4P
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.16
• IUPAC Name: 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone
• SMILES: CCCC1(C(=O)C(=[N+]=[N-])P(=O)(OC)OC)CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C23H25N2O4P/c1-4-13-23(21(26)22(25-24)30(27,28-2)29-3)14-19-15-9-5-7-11-17(15)20(23)18-12-8-6-10-16(18)19/h5-12,19-20H,4,13-14H2,1-3H3
• InChIKey: FEDNCQSSLCWGES-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?

The IUPAC name of 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone (CID 102354020) is 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone.

What is the SMILES notation for 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?

The canonical SMILES for 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone is CCCC1(C(=O)C(=[N+]=[N-])P(=O)(OC)OC)CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?

The InChIKey is FEDNCQSSLCWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O4P/c1-4-13-23(21(26)22(25-24)30(27,28-2)29-3)14-19-15-9-5-7-11-17(15)20(23)18-12-8-6-10-16(18)19/h5-12,19-20H,4,13-14H2,1-3H3.

What are the key properties of 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?

2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone has a molecular weight of 424.44 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diazo-2-dimethoxyphosphoryl-1-(15-propyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone is sourced from PubChem (CID 102354020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).