copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)

C50H62CuN8O2 — CID 139152325

IUPACcopper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)
SMILESCC#N.CC#N.CC#N.CC#N.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/2C21H26N2O.4C2H3N.Cu/c2*1-20(2,3)13-11-14(18(24)15(12-13)21(4,5)6)19-22-16-9-7-8-10-17(16)23-19;4*1-2-3;/h2*7-12,24H,1-6H3,(H,22,23);4*1H3;/q;;;;;;+2/p-2
InChIKeyZCAJSOBKNYUKLB-UHFFFAOYSA-L
MW870.65 g/mol
LogP11.91
Rot. Bonds2

About copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)

copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) (PubChem CID 139152325) has the molecular formula C50H62CuN8O2 and a molecular weight of 870.65 g/mol. Its IUPAC name is copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate).

Molecular Properties

Compound Namecopper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)
PubChem CID139152325
Molecular FormulaC50H62CuN8O2
Molecular Weight870.65 g/mol
Exact Mass869.43
IUPAC Namecopper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)
SMILESCC#N.CC#N.CC#N.CC#N.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/2C21H26N2O.4C2H3N.Cu/c2*1-20(2,3)13-11-14(18(24)15(12-13)21(4,5)6)19-22-16-9-7-8-10-17(16)23-19;4*1-2-3;/h2*7-12,24H,1-6H3,(H,22,23);4*1H3;/q;;;;;;+2/p-2
InChIKeyZCAJSOBKNYUKLB-UHFFFAOYSA-L
XLogP11.91
TPSA198.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.65
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
The IUPAC name of copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) (CID 139152325) is copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate).
What is the SMILES notation for copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
The canonical SMILES for copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) is CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(C)(C)C)c1.[Cu+2].
What is the InChIKey of copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
The InChIKey is ZCAJSOBKNYUKLB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H26N2O.4C2H3N.Cu/c2*1-20(2,3)13-11-14(18(24)15(12-13)21(4,5)6)19-22-16-9-7-8-10-17(16)23-19;4*1-2-3;/h2*7-12,24H,1-6H3,(H,22,23);4*1H3;/q;;;;;;+2/p-2.
What are the key properties of copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) has a molecular weight of 870.65 g/mol, XLogP of 11.91, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrakis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) is sourced from PubChem (CID 139152325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).