zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate

C27H46BN7O3Zn — CID 139126827

IUPACzinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=[N+]([O-])[O-].[Zn+2]
InChIInChI=1S/C27H46BN6.NO3.Zn/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;2-1(3)4;/h13-21,28H,1-12H3;;/q2*-1;+2
InChIKeyMMPKGOMYBZUUFW-UHFFFAOYSA-N
MW592.91 g/mol
LogP6.44
Rot. Bonds9

About zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate

zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate (PubChem CID 139126827) has the molecular formula C27H46BN7O3Zn and a molecular weight of 592.91 g/mol. Its IUPAC name is zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate.

Molecular Properties

Compound Namezinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate
PubChem CID139126827
Molecular FormulaC27H46BN7O3Zn
Molecular Weight592.91 g/mol
Exact Mass591.30
IUPAC Namezinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=[N+]([O-])[O-].[Zn+2]
InChIInChI=1S/C27H46BN6.NO3.Zn/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;2-1(3)4;/h13-21,28H,1-12H3;;/q2*-1;+2
InChIKeyMMPKGOMYBZUUFW-UHFFFAOYSA-N
XLogP6.44
TPSA119.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate?
The IUPAC name of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate (CID 139126827) is zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate.
What is the SMILES notation for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate?
The canonical SMILES for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate is CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=[N+]([O-])[O-].[Zn+2].
What is the InChIKey of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate?
The InChIKey is MMPKGOMYBZUUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46BN6.NO3.Zn/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;2-1(3)4;/h13-21,28H,1-12H3;;/q2*-1;+2.
What are the key properties of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate?
zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate has a molecular weight of 592.91 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrate is sourced from PubChem (CID 139126827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).