acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide

C23H22CuF6N3 — CID 139126707

IUPACacetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide
SMILESCC#N.Cc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.[Cu+]
InChIInChI=1S/C21H19F6N2.C2H3N.Cu/c1-12-7-5-8-13(2)18(12)28-16(20(22,23)24)11-17(21(25,26)27)29-19-14(3)9-6-10-15(19)4;1-2-3;/h5-11H,1-4H3;1H3;/q-1;;+1/b16-11-,29-17-;;
InChIKeyMXYCAQOIERLNBO-UPAAENSPSA-N
MW517.98 g/mol
LogP8.23
Rot. Bonds4

About acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide

acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide (PubChem CID 139126707) has the molecular formula C23H22CuF6N3 and a molecular weight of 517.98 g/mol. Its IUPAC name is acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide.

Molecular Properties

Compound Nameacetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide
PubChem CID139126707
Molecular FormulaC23H22CuF6N3
Molecular Weight517.98 g/mol
Exact Mass517.10
IUPAC Nameacetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide
SMILESCC#N.Cc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.[Cu+]
InChIInChI=1S/C21H19F6N2.C2H3N.Cu/c1-12-7-5-8-13(2)18(12)28-16(20(22,23)24)11-17(21(25,26)27)29-19-14(3)9-6-10-15(19)4;1-2-3;/h5-11H,1-4H3;1H3;/q-1;;+1/b16-11-,29-17-;;
InChIKeyMXYCAQOIERLNBO-UPAAENSPSA-N
XLogP8.23
TPSA50.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide?
The IUPAC name of acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide (CID 139126707) is acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide.
What is the SMILES notation for acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide?
The canonical SMILES for acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide is CC#N.Cc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.[Cu+].
What is the InChIKey of acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide?
The InChIKey is MXYCAQOIERLNBO-UPAAENSPSA-N. The full InChI is InChI=1S/C21H19F6N2.C2H3N.Cu/c1-12-7-5-8-13(2)18(12)28-16(20(22,23)24)11-17(21(25,26)27)29-19-14(3)9-6-10-15(19)4;1-2-3;/h5-11H,1-4H3;1H3;/q-1;;+1/b16-11-,29-17-;;.
What are the key properties of acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide?
acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide has a molecular weight of 517.98 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide is sourced from PubChem (CID 139126707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).