carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide

C27H33BN6O3W — CID 134898488

About carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide

carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide (PubChem CID 134898488) has the molecular formula C27H33BN6O3W and a molecular weight of 684.25 g/mol. Its IUPAC name is carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
• PubChem CID: 134898488
• Molecular Formula: C27H33BN6O3W
• Molecular Weight: 684.25 g/mol
• Exact Mass: 684.22
• IUPAC Name: carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
• SMILES: CC(O)(CC#[W+])c1ccccc1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[C-]#[O+]
• InChI: InChI=1S/C15H22BN6.C10H11O.2CO.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-10(2,11)9-7-5-4-6-8-9;2*1-2;/h7-9,16H,1-6H3;4-8,11H,3H2,2H3;;;/q-1;;;;+1
• InChIKey: SNVTZPVXHLKDCS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 113.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.25
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?

The IUPAC name of carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide (CID 134898488) is carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide.

What is the SMILES notation for carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?

The canonical SMILES for carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide is CC(O)(CC#[W+])c1ccccc1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[C-]#[O+].

What is the InChIKey of carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?

The InChIKey is SNVTZPVXHLKDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN6.C10H11O.2CO.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-10(2,11)9-7-5-4-6-8-9;2*1-2;/h7-9,16H,1-6H3;4-8,11H,3H2,2H3;;;/q-1;;;;+1.

What are the key properties of carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?

carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide has a molecular weight of 684.25 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide is sourced from PubChem (CID 134898488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).