copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide

C53H66BCuN6O2 — CID 139135096

IUPACcopper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.[Cu+]
InChIInChI=1S/C39H46BN6.C14H20O2.Cu/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;/h10-27,40H,1-9H3;7-8H,1-6H3;/q-1;;+1
InChIKeyWIQYZWHCBIXRDQ-UHFFFAOYSA-N
MW893.51 g/mol
LogP12.32
Rot. Bonds9

About copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide

copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide (PubChem CID 139135096) has the molecular formula C53H66BCuN6O2 and a molecular weight of 893.51 g/mol. Its IUPAC name is copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide.

Molecular Properties

Compound Namecopper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide
PubChem CID139135096
Molecular FormulaC53H66BCuN6O2
Molecular Weight893.51 g/mol
Exact Mass892.46
IUPAC Namecopper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.[Cu+]
InChIInChI=1S/C39H46BN6.C14H20O2.Cu/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;/h10-27,40H,1-9H3;7-8H,1-6H3;/q-1;;+1
InChIKeyWIQYZWHCBIXRDQ-UHFFFAOYSA-N
XLogP12.32
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.51
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide?
The IUPAC name of copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide (CID 139135096) is copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide.
What is the SMILES notation for copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide?
The canonical SMILES for copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide is CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.[Cu+].
What is the InChIKey of copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide?
The InChIKey is WIQYZWHCBIXRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46BN6.C14H20O2.Cu/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;/h10-27,40H,1-9H3;7-8H,1-6H3;/q-1;;+1.
What are the key properties of copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide?
copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide has a molecular weight of 893.51 g/mol, XLogP of 12.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide is sourced from PubChem (CID 139135096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).