bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)

C66H54B2Br12Cl4Cu2N14 — CID 139128787

IUPACbis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)
SMILESCC#N.CC#N.Cc1ccc(-c2c(Br)c(Br)nn2[BH-](n2nc(Br)c(Br)c2-c2ccc(C)cc2)n2nc(Br)c(Br)c2-c2ccc(C)cc2)cc1.Cc1ccc(-c2c(Br)c(Br)nn2[BH-](n2nc(Br)c(Br)c2-c2ccc(C)cc2)n2nc(Br)c(Br)c2-c2ccc(C)cc2)cc1.ClCCl.ClCCl.[Cu+].[Cu+]
InChIInChI=1S/2C30H22BBr6N6.2C2H3N.2CH2Cl2.2Cu/c2*1-16-4-10-19(11-5-16)25-22(32)28(35)38-41(25)31(42-26(23(33)29(36)39-42)20-12-6-17(2)7-13-20)43-27(24(34)30(37)40-43)21-14-8-18(3)9-15-21;2*1-2-3;2*2-1-3;;/h2*4-15,31H,1-3H3;2*1H3;2*1H2;;/q2*-1;;;;;2*+1
InChIKeyCDXMUBGSWJFARZ-UHFFFAOYSA-N
MW2292.63 g/mol
LogP24.78
Rot. Bonds12

About bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)

bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide) (PubChem CID 139128787) has the molecular formula C66H54B2Br12Cl4Cu2N14 and a molecular weight of 2292.63 g/mol. Its IUPAC name is bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide).

Molecular Properties

Compound Namebis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)
PubChem CID139128787
Molecular FormulaC66H54B2Br12Cl4Cu2N14
Molecular Weight2292.63 g/mol
Exact Mass2277.24
IUPAC Namebis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)
SMILESCC#N.CC#N.Cc1ccc(-c2c(Br)c(Br)nn2[BH-](n2nc(Br)c(Br)c2-c2ccc(C)cc2)n2nc(Br)c(Br)c2-c2ccc(C)cc2)cc1.Cc1ccc(-c2c(Br)c(Br)nn2[BH-](n2nc(Br)c(Br)c2-c2ccc(C)cc2)n2nc(Br)c(Br)c2-c2ccc(C)cc2)cc1.ClCCl.ClCCl.[Cu+].[Cu+]
InChIInChI=1S/2C30H22BBr6N6.2C2H3N.2CH2Cl2.2Cu/c2*1-16-4-10-19(11-5-16)25-22(32)28(35)38-41(25)31(42-26(23(33)29(36)39-42)20-12-6-17(2)7-13-20)43-27(24(34)30(37)40-43)21-14-8-18(3)9-15-21;2*1-2-3;2*2-1-3;;/h2*4-15,31H,1-3H3;2*1H3;2*1H2;;/q2*-1;;;;;2*+1
InChIKeyCDXMUBGSWJFARZ-UHFFFAOYSA-N
XLogP24.78
TPSA154.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002292.63
LogP ≤ 524.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)
CID 139044872
[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-kappaN^2^][hydrotris(3-neopentylpyrazolyl-kappaN^2^)lborato]nickel(II)
CID 139062352
Hexasilver;hexakis(4-bromo-3,5-diphenylpyrazol-1-ide);dichloromethane
CID 139146361

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)?
The IUPAC name of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide) (CID 139128787) is bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide).
What is the SMILES notation for bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)?
The canonical SMILES for bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide) is CC#N.CC#N.Cc1ccc(-c2c(Br)c(Br)nn2[BH-](n2nc(Br)c(Br)c2-c2ccc(C)cc2)n2nc(Br)c(Br)c2-c2ccc(C)cc2)cc1.Cc1ccc(-c2c(Br)c(Br)nn2[BH-](n2nc(Br)c(Br)c2-c2ccc(C)cc2)n2nc(Br)c(Br)c2-c2ccc(C)cc2)cc1.ClCCl.ClCCl.[Cu+].[Cu+].
What is the InChIKey of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)?
The InChIKey is CDXMUBGSWJFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H22BBr6N6.2C2H3N.2CH2Cl2.2Cu/c2*1-16-4-10-19(11-5-16)25-22(32)28(35)38-41(25)31(42-26(23(33)29(36)39-42)20-12-6-17(2)7-13-20)43-27(24(34)30(37)40-43)21-14-8-18(3)9-15-21;2*1-2-3;2*2-1-3;;/h2*4-15,31H,1-3H3;2*1H3;2*1H2;;/q2*-1;;;;;2*+1.
What are the key properties of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide)?
bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide) has a molecular weight of 2292.63 g/mol, XLogP of 24.78, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(tris[3,4-dibromo-5-(4-methylphenyl)pyrazol-1-yl]boranuide) is sourced from PubChem (CID 139128787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).