[[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide

C39H29N3O8W — CID 135003246

About [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide

[[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide (PubChem CID 135003246) has the molecular formula C39H29N3O8W and a molecular weight of 851.51 g/mol. Its IUPAC name is [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide.

Molecular Properties

• Compound Name: [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide
• PubChem CID: 135003246
• Molecular Formula: C39H29N3O8W
• Molecular Weight: 851.51 g/mol
• Exact Mass: 851.15
• IUPAC Name: [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide
• SMILES: CCOC(=[W])C1=C(c2ccccc2)N2C(=O)C(NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• InChI: InChI=1S/C34H29N3O3.5CO.W/c1-2-40-23-28-30(24-15-7-3-8-16-24)36-32(26-19-11-5-12-20-26)29(35-33(38)27-21-13-6-14-22-27)34(39)37(36)31(28)25-17-9-4-10-18-25;5*1-2;/h3-22,29-30,32H,2H2,1H3,(H,35,38);;;;;;/t29?,30-,32+;;;;;;/m0....../s1
• InChIKey: SHSIIOPWDAKKIS-PWPKDLHCSA-N
• XLogP: 5.28
• TPSA: 161.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide?

The IUPAC name of [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide (CID 135003246) is [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide.

What is the SMILES notation for [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide?

The canonical SMILES for [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide is CCOC(=[W])C1=C(c2ccccc2)N2C(=O)C(NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].

What is the InChIKey of [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide?

The InChIKey is SHSIIOPWDAKKIS-PWPKDLHCSA-N. The full InChI is InChI=1S/C34H29N3O3.5CO.W/c1-2-40-23-28-30(24-15-7-3-8-16-24)36-32(26-19-11-5-12-20-26)29(35-33(38)27-21-13-6-14-22-27)34(39)37(36)31(28)25-17-9-4-10-18-25;5*1-2;/h3-22,29-30,32H,2H2,1H3,(H,35,38);;;;;;/t29?,30-,32+;;;;;;/m0....../s1.

What are the key properties of [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide?

[[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide has a molecular weight of 851.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide is sourced from PubChem (CID 135003246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).