copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)

C36H40CuF6N4O8S2 — CID 139156442

IUPACcopper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)
SMILESC(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.C[C@H](O)c1ccccc1.C[C@H](O)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/C18H20N4.2C8H10O.2CHF3O3S.Cu/c1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;2*1-7(9)8-5-3-2-4-6-8;2*2-1(3,4)8(5,6)7;/h3-8,11-14,17-18H,1-2,9-10H2;2*2-7,9H,1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b21-13+,22-14+;;;;;/t17-,18-;2*7-;;;/m100.../s1
InChIKeyLNFCLPKZRGIKCN-RBGZVASKSA-L
MW898.40 g/mol
LogP6.91
Rot. Bonds6

About copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)

copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate) (PubChem CID 139156442) has the molecular formula C36H40CuF6N4O8S2 and a molecular weight of 898.40 g/mol. Its IUPAC name is copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)
PubChem CID139156442
Molecular FormulaC36H40CuF6N4O8S2
Molecular Weight898.40 g/mol
Exact Mass897.15
IUPAC Namecopper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)
SMILESC(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.C[C@H](O)c1ccccc1.C[C@H](O)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/C18H20N4.2C8H10O.2CHF3O3S.Cu/c1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;2*1-7(9)8-5-3-2-4-6-8;2*2-1(3,4)8(5,6)7;/h3-8,11-14,17-18H,1-2,9-10H2;2*2-7,9H,1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b21-13+,22-14+;;;;;/t17-,18-;2*7-;;;/m100.../s1
InChIKeyLNFCLPKZRGIKCN-RBGZVASKSA-L
XLogP6.91
TPSA205.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.40
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

6-Benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate
CID 157058513
bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate
CID 157322330
6,6-Dibenzyl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-ium;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;methanesulfonate;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate
CID 157612683

Frequently Asked Questions

What is the IUPAC name of copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)?
The IUPAC name of copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate) (CID 139156442) is copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate) is C(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.C[C@H](O)c1ccccc1.C[C@H](O)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].
What is the InChIKey of copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)?
The InChIKey is LNFCLPKZRGIKCN-RBGZVASKSA-L. The full InChI is InChI=1S/C18H20N4.2C8H10O.2CHF3O3S.Cu/c1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;2*1-7(9)8-5-3-2-4-6-8;2*2-1(3,4)8(5,6)7;/h3-8,11-14,17-18H,1-2,9-10H2;2*2-7,9H,1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b21-13+,22-14+;;;;;/t17-,18-;2*7-;;;/m100.../s1.
What are the key properties of copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)?
copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate) has a molecular weight of 898.40 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).