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

C61H92B2Co2N12O3 — CID 139119592

IUPACbenzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.O=C([O-])[O-].[Co+2].[Co+2].c1ccccc1.c1ccccc1
InChIInChI=1S/2C24H40BN6.2C6H6.CH2O3.2Co/c2*1-16-13-19(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*1-2-4-6-5-3-1;2-1(3)4;;/h2*13-15,25H,1-12H3;2*1-6H;(H2,2,3,4);;/q2*-1;;;;2*+2/p-2
InChIKeyMGFJRTMNVQGCBA-UHFFFAOYSA-L
MW1180.98 g/mol
LogP10.43
Rot. Bonds6

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

benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate (PubChem CID 139119592) has the molecular formula C61H92B2Co2N12O3 and a molecular weight of 1180.98 g/mol. Its IUPAC name is benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate.

Molecular Properties

Compound Namebenzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate
PubChem CID139119592
Molecular FormulaC61H92B2Co2N12O3
Molecular Weight1180.98 g/mol
Exact Mass1180.63
IUPAC Namebenzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.O=C([O-])[O-].[Co+2].[Co+2].c1ccccc1.c1ccccc1
InChIInChI=1S/2C24H40BN6.2C6H6.CH2O3.2Co/c2*1-16-13-19(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*1-2-4-6-5-3-1;2-1(3)4;;/h2*13-15,25H,1-12H3;2*1-6H;(H2,2,3,4);;/q2*-1;;;;2*+2/p-2
InChIKeyMGFJRTMNVQGCBA-UHFFFAOYSA-L
XLogP10.43
TPSA170.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.98
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

ZINC;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide
CID 139042857
Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)
CID 139098357
[3-[3-[1-Bis(5-methyl-3-propan-2-ylpyrazol-1-yl)boranuidyl-5-methylpyrazol-3-yl]-2,3-dimethylbutan-2-yl]-5-methylpyrazol-1-yl]-bis(5-methyl-3-propan-2-ylpyrazol-1-yl)boranuide;bis(cobalt(2+));toluene;bis(trimethylsilylazanide)
CID 139119548
Bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
CID 139119626
(mu~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate
CID 139132378
Tris(bis(3,5-dimethylpyrazol-1-yl)boranuide);toluene;yttrium(3+)
CID 139136077
Nickel(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139137458
Iron(2+);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
CID 139137800
Iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139138077
Benzene;thulium(3+);bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);iodide
CID 139142396
Dimagnesium;benzene;bis(tris(3-tert-butyl-5-methylpyrazol-2-ium-1-yl)boranuide);dichloride
CID 168302610
Dimagnesium;benzene;bis(tris(3-tert-butyl-5-methylpyrazol-2-ium-1-yl)boranuide);dibromide
CID 168302613

Frequently Asked Questions

What is the IUPAC name of benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate?
The IUPAC name of benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate (CID 139119592) is benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate.
What is the SMILES notation for benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate?
The canonical SMILES for benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate is Cc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.O=C([O-])[O-].[Co+2].[Co+2].c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate?
The InChIKey is MGFJRTMNVQGCBA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H40BN6.2C6H6.CH2O3.2Co/c2*1-16-13-19(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*1-2-4-6-5-3-1;2-1(3)4;;/h2*13-15,25H,1-12H3;2*1-6H;(H2,2,3,4);;/q2*-1;;;;2*+2/p-2.
What are the key properties of benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate?
benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate has a molecular weight of 1180.98 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate is sourced from PubChem (CID 139119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).