zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C35H35BN8O3Zn — CID 139070960

IUPACzinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCO.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1c[nH]cn1.[Zn+2]
InChIInChI=1S/C30H28BN6.C4H4N2O2.CH4O.Zn/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;7-4(8)3-1-5-2-6-3;1-2;/h4-21,31H,1-3H3;1-2H,(H,5,6)(H,7,8);2H,1H3;/q-1;;;+2/p-1
InChIKeyWFKBMDZXLMBMSD-UHFFFAOYSA-M
MW691.92 g/mol
LogP4.24
Rot. Bonds7

About zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139070960) has the molecular formula C35H35BN8O3Zn and a molecular weight of 691.92 g/mol. Its IUPAC name is zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139070960
Molecular FormulaC35H35BN8O3Zn
Molecular Weight691.92 g/mol
Exact Mass690.22
IUPAC Namezinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCO.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1c[nH]cn1.[Zn+2]
InChIInChI=1S/C30H28BN6.C4H4N2O2.CH4O.Zn/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;7-4(8)3-1-5-2-6-3;1-2;/h4-21,31H,1-3H3;1-2H,(H,5,6)(H,7,8);2H,1H3;/q-1;;;+2/p-1
InChIKeyWFKBMDZXLMBMSD-UHFFFAOYSA-M
XLogP4.24
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.92
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139070960) is zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is CO.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1c[nH]cn1.[Zn+2].
What is the InChIKey of zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is WFKBMDZXLMBMSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C4H4N2O2.CH4O.Zn/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;7-4(8)3-1-5-2-6-3;1-2;/h4-21,31H,1-3H3;1-2H,(H,5,6)(H,7,8);2H,1H3;/q-1;;;+2/p-1.
What are the key properties of zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 691.92 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139070960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).