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

C27H46B2F4N6Zn — CID 139126829

IUPACzinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.F[B-](F)(F)F.[Zn+2]
InChIInChI=1S/C27H46BN6.BF4.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)5;/h13-21,28H,1-12H3;;/q2*-1;+2
InChIKeyIFNZEBXYCODFIA-UHFFFAOYSA-N
MW617.71 g/mol
LogP7.98
Rot. Bonds9

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

zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate (PubChem CID 139126829) has the molecular formula C27H46B2F4N6Zn and a molecular weight of 617.71 g/mol. Its IUPAC name is zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate.

Molecular Properties

Compound Namezinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate
PubChem CID139126829
Molecular FormulaC27H46B2F4N6Zn
Molecular Weight617.71 g/mol
Exact Mass616.32
IUPAC Namezinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.F[B-](F)(F)F.[Zn+2]
InChIInChI=1S/C27H46BN6.BF4.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)5;/h13-21,28H,1-12H3;;/q2*-1;+2
InChIKeyIFNZEBXYCODFIA-UHFFFAOYSA-N
XLogP7.98
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate?
The IUPAC name of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate (CID 139126829) is zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate.
What is the SMILES notation for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate?
The canonical SMILES for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate is CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.F[B-](F)(F)F.[Zn+2].
What is the InChIKey of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate?
The InChIKey is IFNZEBXYCODFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46BN6.BF4.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)5;/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;tetrafluoroborate?
zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate has a molecular weight of 617.71 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;tetrafluoroborate is sourced from PubChem (CID 139126829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).