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

C42H52BCuN6 — CID 139099004

IUPACcopper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
SMILESC=CCCCC.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.C6H12.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;1-3-5-6-4-2;/h10-21,37H,1-9H3;3H,1,4-6H2,2H3;/q-1;;+1
InChIKeyUYXWPKHDLJVCFV-UHFFFAOYSA-N
MW715.28 g/mol
LogP10.07
Rot. Bonds9

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

copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide (PubChem CID 139099004) has the molecular formula C42H52BCuN6 and a molecular weight of 715.28 g/mol. Its IUPAC name is copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide.

Molecular Properties

Compound Namecopper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
PubChem CID139099004
Molecular FormulaC42H52BCuN6
Molecular Weight715.28 g/mol
Exact Mass714.36
IUPAC Namecopper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
SMILESC=CCCCC.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.C6H12.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;1-3-5-6-4-2;/h10-21,37H,1-9H3;3H,1,4-6H2,2H3;/q-1;;+1
InChIKeyUYXWPKHDLJVCFV-UHFFFAOYSA-N
XLogP10.07
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.28
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide with MolForge

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Related Compounds

MesTpTl
CID 11239694
Tris(3-benzhydrylpyrazol-1-yl)borane
CID 91190656
MesTpCu(THF)
CID 118855571
CID 118855572
CID 118855572
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574
MesTpCu(CNAr)
CID 118855575
CID 118855576
CID 118855576
CID 118855579
CID 118855579
CID 129892862
CID 129892862
CID 129892863
CID 129892863
CID 129892865
CID 129892865

Frequently Asked Questions

What is the IUPAC name of copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
The IUPAC name of copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide (CID 139099004) is copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide.
What is the SMILES notation for copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
The canonical SMILES for copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide is C=CCCCC.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+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
The InChIKey is UYXWPKHDLJVCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BN6.C6H12.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;1-3-5-6-4-2;/h10-21,37H,1-9H3;3H,1,4-6H2,2H3;/q-1;;+1.
What are the key properties of copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide?
copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide has a molecular weight of 715.28 g/mol, XLogP of 10.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide is sourced from PubChem (CID 139099004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).