zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)

C66H76N6O6Zn — CID 139152327

IUPACzinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)
SMILESCC#N.CC#N.COc1ccc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])[nH]c2-c2ccc(OC)cc2)cc1.COc1ccc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])[nH]c2-c2ccc(OC)cc2)cc1.[Zn+2]
InChIInChI=1S/2C31H36N2O3.2C2H3N.Zn/c2*1-30(2,3)21-17-24(28(34)25(18-21)31(4,5)6)29-32-26(19-9-13-22(35-7)14-10-19)27(33-29)20-11-15-23(36-8)16-12-20;2*1-2-3;/h2*9-18,34H,1-8H3,(H,32,33);2*1H3;/q;;;;+2/p-2
InChIKeyKQJBFAHBKFIRJW-UHFFFAOYSA-L
MW1114.76 g/mol
LogP15.25
Rot. Bonds10

About zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)

zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate) (PubChem CID 139152327) has the molecular formula C66H76N6O6Zn and a molecular weight of 1114.76 g/mol. Its IUPAC name is zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate).

Molecular Properties

Compound Namezinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)
PubChem CID139152327
Molecular FormulaC66H76N6O6Zn
Molecular Weight1114.76 g/mol
Exact Mass1112.51
IUPAC Namezinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)
SMILESCC#N.CC#N.COc1ccc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])[nH]c2-c2ccc(OC)cc2)cc1.COc1ccc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])[nH]c2-c2ccc(OC)cc2)cc1.[Zn+2]
InChIInChI=1S/2C31H36N2O3.2C2H3N.Zn/c2*1-30(2,3)21-17-24(28(34)25(18-21)31(4,5)6)29-32-26(19-9-13-22(35-7)14-10-19)27(33-29)20-11-15-23(36-8)16-12-20;2*1-2-3;/h2*9-18,34H,1-8H3,(H,32,33);2*1H3;/q;;;;+2/p-2
InChIKeyKQJBFAHBKFIRJW-UHFFFAOYSA-L
XLogP15.25
TPSA187.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.76
LogP ≤ 515.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'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-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)?
The IUPAC name of zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate) (CID 139152327) is zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate).
What is the SMILES notation for zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)?
The canonical SMILES for zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate) is CC#N.CC#N.COc1ccc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])[nH]c2-c2ccc(OC)cc2)cc1.COc1ccc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])[nH]c2-c2ccc(OC)cc2)cc1.[Zn+2].
What is the InChIKey of zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)?
The InChIKey is KQJBFAHBKFIRJW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H36N2O3.2C2H3N.Zn/c2*1-30(2,3)21-17-24(28(34)25(18-21)31(4,5)6)29-32-26(19-9-13-22(35-7)14-10-19)27(33-29)20-11-15-23(36-8)16-12-20;2*1-2-3;/h2*9-18,34H,1-8H3,(H,32,33);2*1H3;/q;;;;+2/p-2.
What are the key properties of zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate)?
zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate) has a molecular weight of 1114.76 g/mol, XLogP of 15.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(acetonitrile);bis(2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4,6-ditert-butylphenolate) is sourced from PubChem (CID 139152327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).