copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite

C30H52BCuN7O2 — CID 139128898

IUPACcopper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite
SMILESCC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.O=N[O-].[Cu+2]
InChIInChI=1S/C30H52BN6.Cu.HNO2/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15;;2-1-3/h16-21,31H,1-15H3;;(H,2,3)/q-1;+2;/p-1
InChIKeyBRNCUPYDCMVSRT-UHFFFAOYSA-M
MW617.15 g/mol
LogP7.45
Rot. Bonds6

About copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite

copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite (PubChem CID 139128898) has the molecular formula C30H52BCuN7O2 and a molecular weight of 617.15 g/mol. Its IUPAC name is copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite.

Molecular Properties

Compound Namecopper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite
PubChem CID139128898
Molecular FormulaC30H52BCuN7O2
Molecular Weight617.15 g/mol
Exact Mass616.36
IUPAC Namecopper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite
SMILESCC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.O=N[O-].[Cu+2]
InChIInChI=1S/C30H52BN6.Cu.HNO2/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15;;2-1-3/h16-21,31H,1-15H3;;(H,2,3)/q-1;+2;/p-1
InChIKeyBRNCUPYDCMVSRT-UHFFFAOYSA-M
XLogP7.45
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 57.45
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 168344422
CID 168344422
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 139126828
CID 139126828
CID 139126829
CID 139126829
CID 139128897
CID 139128897
CID 139171117
CID 139171117
CID 139171118
CID 139171118

Frequently Asked Questions

What is the IUPAC name of copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite?
The IUPAC name of copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite (CID 139128898) is copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite.
What is the SMILES notation for copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite?
The canonical SMILES for copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite is CC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.O=N[O-].[Cu+2].
What is the InChIKey of copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite?
The InChIKey is BRNCUPYDCMVSRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H52BN6.Cu.HNO2/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15;;2-1-3/h16-21,31H,1-15H3;;(H,2,3)/q-1;+2;/p-1.
What are the key properties of copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite?
copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite has a molecular weight of 617.15 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide;nitrite is sourced from PubChem (CID 139128898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).