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

C27H46BN7O2Zn — CID 139126828

IUPACzinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite
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-].[Zn+2]
InChIInChI=1S/C27H46BN6.HNO2.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;/h13-21,28H,1-12H3;(H,2,3);/q-1;;+2/p-1
InChIKeyLDQDITQFDWONBP-UHFFFAOYSA-M
MW576.91 g/mol
LogP6.93
Rot. Bonds9

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

zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite (PubChem CID 139126828) has the molecular formula C27H46BN7O2Zn and a molecular weight of 576.91 g/mol. Its IUPAC name is zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite.

Molecular Properties

Compound Namezinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite
PubChem CID139126828
Molecular FormulaC27H46BN7O2Zn
Molecular Weight576.91 g/mol
Exact Mass575.31
IUPAC Namezinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite
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-].[Zn+2]
InChIInChI=1S/C27H46BN6.HNO2.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;/h13-21,28H,1-12H3;(H,2,3);/q-1;;+2/p-1
InChIKeyLDQDITQFDWONBP-UHFFFAOYSA-M
XLogP6.93
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 118855580
CID 118855580
CID 139106311
CID 139106311
CID 139114334
CID 139114334
CID 139114335
CID 139114335
CID 139116892
CID 139116892
CID 139126827
CID 139126827
CID 139126829
CID 139126829
CID 139128897
CID 139128897
CID 139128898
CID 139128898
CID 139154857
CID 139154857
CID 139171117
CID 139171117
CID 139171118
CID 139171118

Frequently Asked Questions

What is the IUPAC name of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
The IUPAC name of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite (CID 139126828) is zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite.
What is the SMILES notation for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
The canonical SMILES for zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite 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-].[Zn+2].
What is the InChIKey of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
The InChIKey is LDQDITQFDWONBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46BN6.HNO2.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;/h13-21,28H,1-12H3;(H,2,3);/q-1;;+2/p-1.
What are the key properties of zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
zinc;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite has a molecular weight of 576.91 g/mol, XLogP of 6.93, 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;nitrite is sourced from PubChem (CID 139126828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).