carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide

C24H27BMoN6O2Se — CID 134898311

IUPACcarbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[C-]#[O+].[Mo+]#C[Se]c1ccccc1
InChIInChI=1S/C15H22BN6.C7H5Se.2CO.Mo/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;1-8-7-5-3-2-4-6-7;2*1-2;/h7-9,16H,1-6H3;2-6H;;;/q-1;;;;+1
InChIKeyJSJOXEOVUWKUNM-UHFFFAOYSA-N
MW617.23 g/mol
LogP2.19
Rot. Bonds4

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

carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide (PubChem CID 134898311) has the molecular formula C24H27BMoN6O2Se and a molecular weight of 617.23 g/mol. Its IUPAC name is carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namecarbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
PubChem CID134898311
Molecular FormulaC24H27BMoN6O2Se
Molecular Weight617.23 g/mol
Exact Mass620.05
IUPAC Namecarbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[C-]#[O+].[Mo+]#C[Se]c1ccccc1
InChIInChI=1S/C15H22BN6.C7H5Se.2CO.Mo/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;1-8-7-5-3-2-4-6-7;2*1-2;/h7-9,16H,1-6H3;2-6H;;;/q-1;;;;+1
InChIKeyJSJOXEOVUWKUNM-UHFFFAOYSA-N
XLogP2.19
TPSA93.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The IUPAC name of carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide (CID 134898311) is carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide.
What is the SMILES notation for carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The canonical SMILES for carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide is Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[C-]#[O+].[Mo+]#C[Se]c1ccccc1.
What is the InChIKey of carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The InChIKey is JSJOXEOVUWKUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN6.C7H5Se.2CO.Mo/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;1-8-7-5-3-2-4-6-7;2*1-2;/h7-9,16H,1-6H3;2-6H;;;/q-1;;;;+1.
What are the key properties of carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide has a molecular weight of 617.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;phenylselanylmethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide is sourced from PubChem (CID 134898311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).