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

C18H22BIMoN6O2 — CID 134899130

IUPACcarbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[C-]#[O+].[Mo+]#CI
InChIInChI=1S/C15H22BN6.CI.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;3*1-2;/h7-9,16H,1-6H3;;;;/q-1;;;;+1
InChIKeyPCYSZZABZZYBLT-UHFFFAOYSA-N
MW588.07 g/mol
LogP2.60
Rot. Bonds3

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

carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide (PubChem CID 134899130) has the molecular formula C18H22BIMoN6O2 and a molecular weight of 588.07 g/mol. Its IUPAC name is carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namecarbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
PubChem CID134899130
Molecular FormulaC18H22BIMoN6O2
Molecular Weight588.07 g/mol
Exact Mass590.00
IUPAC Namecarbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[C-]#[O+].[C-]#[O+].[Mo+]#CI
InChIInChI=1S/C15H22BN6.CI.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;3*1-2;/h7-9,16H,1-6H3;;;;/q-1;;;;+1
InChIKeyPCYSZZABZZYBLT-UHFFFAOYSA-N
XLogP2.60
TPSA93.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 52.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133852
samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
CID 139133851
boranuide;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide
CID 139130888
carbon monoxide;dichloromethane;bis(oxygen(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;diiodide
CID 139138267
tetrakis(iron(3+));tris(selenium(2-));bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);tungsten;hexasulfide
CID 139121056
carbon monoxide;(3-hydroxy-3-phenylbutylidyne)tungsten(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide
CID 134898488
bis(trimethylsilyl)azanide;cyclohexyl-(N-cyclohexyl-C-methylcarbonimidoyl)azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)
CID 139137843
CID 11250797
CID 11250797
1-ethyl-3,5-dimethylpyrazole
CID 565993
bis(acetonitrile);iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-dimethylpyrazol-1-yl)boranuide
CID 139136443
1-(3,5-dimethylpyrazol-1-yl)ethanol
CID 70567807
1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole
CID 2055740

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The IUPAC name of carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide (CID 134899130) is carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide.
What is the SMILES notation for carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The canonical SMILES for carbon monoxide;iodomethylidynemolybdenum(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+]#CI.
What is the InChIKey of carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
The InChIKey is PCYSZZABZZYBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN6.CI.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;3*1-2;/h7-9,16H,1-6H3;;;;/q-1;;;;+1.
What are the key properties of carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide?
carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide has a molecular weight of 588.07 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iodomethylidynemolybdenum(1+);tris(3,5-dimethylpyrazol-1-yl)boranuide is sourced from PubChem (CID 134899130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).