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

C76H88B2Cu2N12 — CID 139099003

IUPACbis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
SMILESC=C.C=C.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+].[Cu+]
InChIInChI=1S/2C36H40BN6.2C2H4.2Cu/c2*1-22-16-25(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;2*1-2;;/h2*10-21,37H,1-9H3;2*1-2H2;;/q2*-1;;;2*+1
InChIKeyLOWHKQJXZZRDAU-UHFFFAOYSA-N
MW1318.34 g/mol
LogP17.03
Rot. Bonds12

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

bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide) (PubChem CID 139099003) has the molecular formula C76H88B2Cu2N12 and a molecular weight of 1318.34 g/mol. Its IUPAC name is bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide).

Molecular Properties

Compound Namebis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
PubChem CID139099003
Molecular FormulaC76H88B2Cu2N12
Molecular Weight1318.34 g/mol
Exact Mass1316.60
IUPAC Namebis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
SMILESC=C.C=C.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+].[Cu+]
InChIInChI=1S/2C36H40BN6.2C2H4.2Cu/c2*1-22-16-25(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;2*1-2;;/h2*10-21,37H,1-9H3;2*1-2H2;;/q2*-1;;;2*+1
InChIKeyLOWHKQJXZZRDAU-UHFFFAOYSA-N
XLogP17.03
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.34
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
CID 139167632
MesTpCu(THF)
CID 118855571
CID 118855572
CID 118855572
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574
MesTpCu(CNAr)
CID 118855575
CID 118855579
CID 118855579
[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-kappaN^2^][hydrotris(3-neopentylpyrazolyl-kappaN^2^)lborato]nickel(II)
CID 139062352
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
Copper(1+);hex-1-ene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
CID 139099004
Copper(1+);cyclohexene;tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide
CID 139099005

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)?
The IUPAC name of bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide) (CID 139099003) is bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide).
What is the SMILES notation for bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)?
The canonical SMILES for bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide) is C=C.C=C.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.Cc1cc(C)c(-c2ccn([BH-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)?
The InChIKey is LOWHKQJXZZRDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H40BN6.2C2H4.2Cu/c2*1-22-16-25(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;2*1-2;;/h2*10-21,37H,1-9H3;2*1-2H2;;/q2*-1;;;2*+1.
What are the key properties of bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)?
bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide) has a molecular weight of 1318.34 g/mol, XLogP of 17.03, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide) is sourced from PubChem (CID 139099003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).