copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)

C40H39CuN7O6 — CID 139200657

IUPACcopper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
SMILESCC#N.COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].[Cu+2]
InChIInChI=1S/2C19H19N3O3.C2H3N.Cu/c2*1-13-17(20-12-14-8-7-11-16(25-3)18(14)23)19(24)22(21(13)2)15-9-5-4-6-10-15;1-2-3;/h2*4-12,23H,1-3H3;1H3;/q;;;+2/p-2/b2*20-12+;;
InChIKeyNHWSYBCNBGXYLS-QQKURCPPSA-L
MW777.34 g/mol
LogP5.16
Rot. Bonds8

About copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)

copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) (PubChem CID 139200657) has the molecular formula C40H39CuN7O6 and a molecular weight of 777.34 g/mol. Its IUPAC name is copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate).

Molecular Properties

Compound Namecopper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
PubChem CID139200657
Molecular FormulaC40H39CuN7O6
Molecular Weight777.34 g/mol
Exact Mass776.23
IUPAC Namecopper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
SMILESCC#N.COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].[Cu+2]
InChIInChI=1S/2C19H19N3O3.C2H3N.Cu/c2*1-13-17(20-12-14-8-7-11-16(25-3)18(14)23)19(24)22(21(13)2)15-9-5-4-6-10-15;1-2-3;/h2*4-12,23H,1-3H3;1H3;/q;;;+2/p-2/b2*20-12+;;
InChIKeyNHWSYBCNBGXYLS-QQKURCPPSA-L
XLogP5.16
TPSA166.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
The IUPAC name of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) (CID 139200657) is copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate).
What is the SMILES notation for copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
The canonical SMILES for copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) is CC#N.COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].[Cu+2].
What is the InChIKey of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
The InChIKey is NHWSYBCNBGXYLS-QQKURCPPSA-L. The full InChI is InChI=1S/2C19H19N3O3.C2H3N.Cu/c2*1-13-17(20-12-14-8-7-11-16(25-3)18(14)23)19(24)22(21(13)2)15-9-5-4-6-10-15;1-2-3;/h2*4-12,23H,1-3H3;1H3;/q;;;+2/p-2/b2*20-12+;;.
What are the key properties of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) has a molecular weight of 777.34 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) is sourced from PubChem (CID 139200657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).