dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)

C46H56Cu2F12N8O14S4 — CID 139156444

IUPACdicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
SMILESCO.CO.Cc1cccnc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ncccc1C.Cc1cccnc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ncccc1C.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/2C20H24N4.4CHF3O3S.2CH4O.2Cu/c2*1-15-7-5-11-21-19(15)13-23-17-9-3-4-10-18(17)24-14-20-16(2)8-6-12-22-20;4*2-1(3,4)8(5,6)7;2*1-2;;/h2*5-8,11-14,17-18H,3-4,9-10H2,1-2H3;4*(H,5,6,7);2*2H,1H3;;/q;;;;;;;;2*+2/p-4/b2*23-13+,24-14+;;;;;;;;/t2*17-,18-;;;;;;;;/m11......../s1
InChIKeyBRJLMSYZISZUNU-GRBYJVQVSA-J
MW1428.33 g/mol
LogP7.30
Rot. Bonds8

About dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)

dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139156444) has the molecular formula C46H56Cu2F12N8O14S4 and a molecular weight of 1428.33 g/mol. Its IUPAC name is dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
PubChem CID139156444
Molecular FormulaC46H56Cu2F12N8O14S4
Molecular Weight1428.33 g/mol
Exact Mass1426.12
IUPAC Namedicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
SMILESCO.CO.Cc1cccnc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ncccc1C.Cc1cccnc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ncccc1C.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/2C20H24N4.4CHF3O3S.2CH4O.2Cu/c2*1-15-7-5-11-21-19(15)13-23-17-9-3-4-10-18(17)24-14-20-16(2)8-6-12-22-20;4*2-1(3,4)8(5,6)7;2*1-2;;/h2*5-8,11-14,17-18H,3-4,9-10H2,1-2H3;4*(H,5,6,7);2*2H,1H3;;/q;;;;;;;;2*+2/p-4/b2*23-13+,24-14+;;;;;;;;/t2*17-,18-;;;;;;;;/m11......../s1
InChIKeyBRJLMSYZISZUNU-GRBYJVQVSA-J
XLogP7.30
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 ≤ 57.30
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;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]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
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
dicopper;bis(copper(1+));tetrakis(N-(pyridin-2-ylmethyl)ethanimidate);bis(trifluoromethanesulfonate)
CID 139141773
(2S,2'S)-1,1'-bis((3-phenylpyridin-2-yl)methyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147212
dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156441
dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)
CID 139156443
mu-aqua-mu-hydroxo-mu-propionato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate
CID 139197163
5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
bis(N,N'-dimethyl-N,N'-bis[(5-methyl-2-pyridinyl)methyl]ethane-1,2-diamine);bis(iron(4+));tetrakis(trifluoromethanesulfonate)
CID 168333139
iron(2+);N-[(4-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanimine;1-(4-methyl-2-pyridinyl)-N-(pyridin-2-ylmethyl)methanimine;bis(trifluoromethanesulfonate)
CID 168338477
tetrakis(N-benzyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(manganese(2+));octakis(trifluoromethanesulfonate)
CID 168345767
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486

Frequently Asked Questions

What is the IUPAC name of dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) (CID 139156444) is dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) is CO.CO.Cc1cccnc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ncccc1C.Cc1cccnc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ncccc1C.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;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
The InChIKey is BRJLMSYZISZUNU-GRBYJVQVSA-J. The full InChI is InChI=1S/2C20H24N4.4CHF3O3S.2CH4O.2Cu/c2*1-15-7-5-11-21-19(15)13-23-17-9-3-4-10-18(17)24-14-20-16(2)8-6-12-22-20;4*2-1(3,4)8(5,6)7;2*1-2;;/h2*5-8,11-14,17-18H,3-4,9-10H2,1-2H3;4*(H,5,6,7);2*2H,1H3;;/q;;;;;;;;2*+2/p-4/b2*23-13+,24-14+;;;;;;;;/t2*17-,18-;;;;;;;;/m11......../s1.
What are the key properties of dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)?
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1428.33 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).