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

C25H40BCoN7O — CID 139114335

IUPACcobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.N#C[O-].[Co+2]
InChIInChI=1S/C24H40BN6.CHNO.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;3H;/q-1;;+2/p-1
InChIKeyOYJKONJIWXXKFD-UHFFFAOYSA-M
MW524.39 g/mol
LogP3.58
Rot. Bonds3

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

cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate (PubChem CID 139114335) has the molecular formula C25H40BCoN7O and a molecular weight of 524.39 g/mol. Its IUPAC name is cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate.

Molecular Properties

Compound Namecobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate
PubChem CID139114335
Molecular FormulaC25H40BCoN7O
Molecular Weight524.39 g/mol
Exact Mass524.27
IUPAC Namecobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.N#C[O-].[Co+2]
InChIInChI=1S/C24H40BN6.CHNO.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;3H;/q-1;;+2/p-1
InChIKeyOYJKONJIWXXKFD-UHFFFAOYSA-M
XLogP3.58
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;cyanate?
The IUPAC name of cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate (CID 139114335) is cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate.
What is the SMILES notation for cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate?
The canonical SMILES for cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate is Cc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.N#C[O-].[Co+2].
What is the InChIKey of cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate?
The InChIKey is OYJKONJIWXXKFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H40BN6.CHNO.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;3H;/q-1;;+2/p-1.
What are the key properties of cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate?
cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate has a molecular weight of 524.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide;cyanate is sourced from PubChem (CID 139114335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).