dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)

C46H56Cu2F12N8O14S4 — CID 139156441

IUPACdicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
SMILESC(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.C(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C18H20N4.2C3H8O.4CHF3O3S.2Cu/c2*1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;2*1-3(2)4;4*2-1(3,4)8(5,6)7;;/h2*3-8,11-14,17-18H,1-2,9-10H2;2*3-4H,1-2H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b2*21-13+,22-14+;;;;;;;;/t2*17-,18-;;;;;;;;/m11......../s1
InChIKeyVQVOOAQPTDCGLP-GCDGWAIISA-J
MW1428.33 g/mol
LogP7.63
Rot. Bonds8

About dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)

dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139156441) has the molecular formula C46H56Cu2F12N8O14S4 and a molecular weight of 1428.33 g/mol. Its IUPAC name is dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
PubChem CID139156441
Molecular FormulaC46H56Cu2F12N8O14S4
Molecular Weight1428.33 g/mol
Exact Mass1426.12
IUPAC Namedicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
SMILESC(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.C(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C18H20N4.2C3H8O.4CHF3O3S.2Cu/c2*1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;2*1-3(2)4;4*2-1(3,4)8(5,6)7;;/h2*3-8,11-14,17-18H,1-2,9-10H2;2*3-4H,1-2H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b2*21-13+,22-14+;;;;;;;;/t2*17-,18-;;;;;;;;/m11......../s1
InChIKeyVQVOOAQPTDCGLP-GCDGWAIISA-J
XLogP7.63
TPSA370.26 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.33
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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'}

Analyze dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139125462
octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139130589
dicopper;bis(copper(1+));tetrakis(N-(pyridin-2-ylmethyl)ethanimidate);bis(trifluoromethanesulfonate)
CID 139141773
Ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)
CID 139151981
dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)
CID 139156443
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate
CID 157279509
bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate
CID 160539285
Bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate
CID 160927153
dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide
CID 139125813

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) (CID 139156441) is dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) is C(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.C(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
The InChIKey is VQVOOAQPTDCGLP-GCDGWAIISA-J. The full InChI is InChI=1S/2C18H20N4.2C3H8O.4CHF3O3S.2Cu/c2*1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;2*1-3(2)4;4*2-1(3,4)8(5,6)7;;/h2*3-8,11-14,17-18H,1-2,9-10H2;2*3-4H,1-2H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b2*21-13+,22-14+;;;;;;;;/t2*17-,18-;;;;;;;;/m11......../s1.
What are the key properties of dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1428.33 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).