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

C27H46BCuN7O2 — CID 139128897

IUPACcopper;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-].[Cu+2]
InChIInChI=1S/C27H46BN6.Cu.HNO2/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
InChIKeyGFDKFWKICGBUSX-UHFFFAOYSA-M
MW575.07 g/mol
LogP6.93
Rot. Bonds9

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

copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite (PubChem CID 139128897) has the molecular formula C27H46BCuN7O2 and a molecular weight of 575.07 g/mol. Its IUPAC name is copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite.

Molecular Properties

Compound Namecopper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite
PubChem CID139128897
Molecular FormulaC27H46BCuN7O2
Molecular Weight575.07 g/mol
Exact Mass574.31
IUPAC Namecopper;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-].[Cu+2]
InChIInChI=1S/C27H46BN6.Cu.HNO2/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
InChIKeyGFDKFWKICGBUSX-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 ≤ 500575.07
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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Frequently Asked Questions

What is the IUPAC name of copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
The IUPAC name of copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite (CID 139128897) is copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite.
What is the SMILES notation for copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
The canonical SMILES for copper;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-].[Cu+2].
What is the InChIKey of copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
The InChIKey is GFDKFWKICGBUSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46BN6.Cu.HNO2/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 copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite?
copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite has a molecular weight of 575.07 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 copper;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;nitrite is sourced from PubChem (CID 139128897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).