zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C32H31BN6O3Zn — CID 139130455

IUPACzinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCOC(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C2H4O3.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;1-5-2(3)4;/h4-21,31H,1-3H3;1H3,(H,3,4);/q-1;;+2/p-1
InChIKeyPWXBKIUYEBHIDD-UHFFFAOYSA-M
MW623.84 g/mol
LogP4.84
Rot. Bonds6

About zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139130455) has the molecular formula C32H31BN6O3Zn and a molecular weight of 623.84 g/mol. Its IUPAC name is zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139130455
Molecular FormulaC32H31BN6O3Zn
Molecular Weight623.84 g/mol
Exact Mass622.18
IUPAC Namezinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCOC(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C2H4O3.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;1-5-2(3)4;/h4-21,31H,1-3H3;1H3,(H,3,4);/q-1;;+2/p-1
InChIKeyPWXBKIUYEBHIDD-UHFFFAOYSA-M
XLogP4.84
TPSA102.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.84
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139130455) is zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is COC(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].
What is the InChIKey of zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is PWXBKIUYEBHIDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C2H4O3.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;1-5-2(3)4;/h4-21,31H,1-3H3;1H3,(H,3,4);/q-1;;+2/p-1.
What are the key properties of zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 623.84 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;methyl carbonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139130455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).