copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide

C42H50BCuN6 — CID 139099005

IUPACcopper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
SMILESC1=CCCCC1.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+]
InChIInChI=1S/C36H40BN6.C6H10.Cu/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;1-2-4-6-5-3-1;/h10-21,37H,1-9H3;1-2H,3-6H2;/q-1;;+1
InChIKeyOEFAUYKVUKRUJN-UHFFFAOYSA-N
MW713.26 g/mol
LogP9.83
Rot. Bonds6

About copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide

copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide (PubChem CID 139099005) has the molecular formula C42H50BCuN6 and a molecular weight of 713.26 g/mol. Its IUPAC name is copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide.

Molecular Properties

Compound Namecopper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
PubChem CID139099005
Molecular FormulaC42H50BCuN6
Molecular Weight713.26 g/mol
Exact Mass712.35
IUPAC Namecopper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
SMILESC1=CCCCC1.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+]
InChIInChI=1S/C36H40BN6.C6H10.Cu/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;1-2-4-6-5-3-1;/h10-21,37H,1-9H3;1-2H,3-6H2;/q-1;;+1
InChIKeyOEFAUYKVUKRUJN-UHFFFAOYSA-N
XLogP9.83
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.26
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

MesTpTl
CID 11239694
MesTpCu(THF)
CID 118855571
CID 118855572
CID 118855572
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574
MesTpCu(CNAr)
CID 118855575
CID 118855579
CID 118855579
CID 129892862
CID 129892862
CID 129892865
CID 129892865
CID 129892867
CID 129892867
CID 129892869
CID 129892869
[Bis(3-mesityl-5-methyl-1H-pyrazol-1-yl-kappaN^2^)(5-mesityl-3-methyl-1H-pyrazol-1-yl-kappaN^2^)hydroborato]thallium(I)
CID 139062350

Frequently Asked Questions

What is the IUPAC name of copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
The IUPAC name of copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide (CID 139099005) is copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide.
What is the SMILES notation for copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
The canonical SMILES for copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide is C1=CCCCC1.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+].
What is the InChIKey of copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
The InChIKey is OEFAUYKVUKRUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BN6.C6H10.Cu/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;1-2-4-6-5-3-1;/h10-21,37H,1-9H3;1-2H,3-6H2;/q-1;;+1.
What are the key properties of copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide has a molecular weight of 713.26 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide is sourced from PubChem (CID 139099005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).