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

C46H56N6O2Zn — CID 139152326

IUPACzinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)
SMILESCC#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.[Zn+2]
InChIInChI=1S/2C21H26N2O.2C2H3N.Zn/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;2*1-2-3;/h2*7-12,24H,1-6H3,(H,22,23);2*1H3;/q;;;;+2/p-2
InChIKeyOZMPVKBQNGYNPP-UHFFFAOYSA-L
MW790.38 g/mol
LogP10.85
Rot. Bonds2

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

zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) (PubChem CID 139152326) has the molecular formula C46H56N6O2Zn and a molecular weight of 790.38 g/mol. Its IUPAC name is zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate).

Molecular Properties

Compound Namezinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)
PubChem CID139152326
Molecular FormulaC46H56N6O2Zn
Molecular Weight790.38 g/mol
Exact Mass788.38
IUPAC Namezinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)
SMILESCC#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.[Zn+2]
InChIInChI=1S/2C21H26N2O.2C2H3N.Zn/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;2*1-2-3;/h2*7-12,24H,1-6H3,(H,22,23);2*1H3;/q;;;;+2/p-2
InChIKeyOZMPVKBQNGYNPP-UHFFFAOYSA-L
XLogP10.85
TPSA151.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.38
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
The IUPAC name of zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) (CID 139152326) is zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate).
What is the SMILES notation for zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
The canonical SMILES for zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) is 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.[Zn+2].
What is the InChIKey of zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
The InChIKey is OZMPVKBQNGYNPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H26N2O.2C2H3N.Zn/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;2*1-2-3;/h2*7-12,24H,1-6H3,(H,22,23);2*1H3;/q;;;;+2/p-2.
What are the key properties of zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate)?
zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) has a molecular weight of 790.38 g/mol, XLogP of 10.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(acetonitrile);bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenolate) is sourced from PubChem (CID 139152326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).