cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate

C25H40BCoN7S — CID 139114334

IUPACcobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[Co+2].[N-]=C=S
InChIInChI=1S/C24H40BN6.CNS.Co/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;2-1-3;/h13-15,25H,1-12H3;;/q2*-1;+2
InChIKeyQKIWRILPXACLSE-UHFFFAOYSA-N
MW540.46 g/mol
LogP5.41
Rot. Bonds3

About cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate

cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate (PubChem CID 139114334) has the molecular formula C25H40BCoN7S and a molecular weight of 540.46 g/mol. Its IUPAC name is cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate.

Molecular Properties

Compound Namecobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate
PubChem CID139114334
Molecular FormulaC25H40BCoN7S
Molecular Weight540.46 g/mol
Exact Mass540.25
IUPAC Namecobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[Co+2].[N-]=C=S
InChIInChI=1S/C24H40BN6.CNS.Co/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;2-1-3;/h13-15,25H,1-12H3;;/q2*-1;+2
InChIKeyQKIWRILPXACLSE-UHFFFAOYSA-N
XLogP5.41
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate?
The IUPAC name of cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate (CID 139114334) is cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate.
What is the SMILES notation for cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate?
The canonical SMILES for cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate is Cc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[Co+2].[N-]=C=S.
What is the InChIKey of cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate?
The InChIKey is QKIWRILPXACLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BN6.CNS.Co/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;2-1-3;/h13-15,25H,1-12H3;;/q2*-1;+2.
What are the key properties of cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate?
cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate has a molecular weight of 540.46 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;isothiocyanate is sourced from PubChem (CID 139114334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).