zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide

C31H47BN6O3Zn — CID 139042857

IUPACzinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.O=C([O-])O.[Zn+2].c1ccccc1
InChIInChI=1S/C24H40BN6.C6H6.CH2O3.Zn/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;1-2-4-6-5-3-1;2-1(3)4;/h13-15,25H,1-12H3;1-6H;(H2,2,3,4);/q-1;;;+2/p-1
InChIKeyGXXXJRAATDVONN-UHFFFAOYSA-M
MW627.96 g/mol
LogP5.33
Rot. Bonds3

About zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide

zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide (PubChem CID 139042857) has the molecular formula C31H47BN6O3Zn and a molecular weight of 627.96 g/mol. Its IUPAC name is zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide
PubChem CID139042857
Molecular FormulaC31H47BN6O3Zn
Molecular Weight627.96 g/mol
Exact Mass626.31
IUPAC Namezinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide
SMILESCc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.O=C([O-])O.[Zn+2].c1ccccc1
InChIInChI=1S/C24H40BN6.C6H6.CH2O3.Zn/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;1-2-4-6-5-3-1;2-1(3)4;/h13-15,25H,1-12H3;1-6H;(H2,2,3,4);/q-1;;;+2/p-1
InChIKeyGXXXJRAATDVONN-UHFFFAOYSA-M
XLogP5.33
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.96
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acetato[hydridotris(5-methyl-3-phenylpyrazoly)borato]copper(II)
CID 139070125
Benzene;bis(cobalt(2+));bis(tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide);carbonate
CID 139119592
Tp(Ph,Me)Zn-OMe
CID 139130454
Tp(Ph,Me)ZnOC(O)OMe
CID 139130455
CID 139164297
CID 139164297
Ethylbenzene;ethylbenzene;hydride;platinum(4+);tris(3,5-dimethylpyrazol-1-yl)boranuide
CID 139105368

Frequently Asked Questions

What is the IUPAC name of zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide (CID 139042857) is zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide is Cc1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.O=C([O-])O.[Zn+2].c1ccccc1.
What is the InChIKey of zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide?
The InChIKey is GXXXJRAATDVONN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H40BN6.C6H6.CH2O3.Zn/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;1-2-4-6-5-3-1;2-1(3)4;/h13-15,25H,1-12H3;1-6H;(H2,2,3,4);/q-1;;;+2/p-1.
What are the key properties of zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide?
zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide has a molecular weight of 627.96 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139042857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).