dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)

C36H45Cl2F6FeN3O6S2 — CID 139153009

IUPACdichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C33H43N3.CH2Cl2.2CHF3O3S.Fe/c1-20(2)26-14-11-15-27(21(3)4)32(26)34-24(9)30-18-13-19-31(36-30)25(10)35-33-28(22(5)6)16-12-17-29(33)23(7)8;2-1-3;2*2-1(3,4)8(5,6)7;/h11-23H,1-10H3;1H2;2*(H,5,6,7);/q;;;;+2/p-2/b34-24+,35-25+;;;;
InChIKeyDRYBCPYNWSPKOJ-VRCYMSAESA-L
MW920.64 g/mol
LogP11.38
Rot. Bonds8

About dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)

dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 139153009) has the molecular formula C36H45Cl2F6FeN3O6S2 and a molecular weight of 920.64 g/mol. Its IUPAC name is dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)
PubChem CID139153009
Molecular FormulaC36H45Cl2F6FeN3O6S2
Molecular Weight920.64 g/mol
Exact Mass919.14
IUPAC Namedichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C33H43N3.CH2Cl2.2CHF3O3S.Fe/c1-20(2)26-14-11-15-27(21(3)4)32(26)34-24(9)30-18-13-19-31(36-30)25(10)35-33-28(22(5)6)16-12-17-29(33)23(7)8;2-1-3;2*2-1(3,4)8(5,6)7;/h11-23H,1-10H3;1H2;2*(H,5,6,7);/q;;;;+2/p-2/b34-24+,35-25+;;;;
InChIKeyDRYBCPYNWSPKOJ-VRCYMSAESA-L
XLogP11.38
TPSA152.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.64
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
CID 139132664
silver;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trifluoromethanesulfonate
CID 139174829
dioxidanium;acetonitrile;dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)
CID 168332926
[(N2-XY)Cu(OTf)]
CID 168333037
azane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;ethoxyethane;molybdenum(3+);trifluoromethanesulfonate
CID 168333385
oxidanium;dichloromethane;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;manganese(2+);bis(trifluoromethanesulfonate)
CID 168347383
N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron;bis(trifluoromethanesulfonic acid)
CID 176433568
iron(2+);1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
CID 22968087
iron(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
CID 22968092
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);trifluoromethyl sulfite;trifluoro(sulfidooxyperoxy)methane
CID 22968140
dichloroiron;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4-(trifluoromethyl)-2-pyridinyl]ethanimine
CID 58927248
dichloroiron;1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-(trifluoromethyl)pyridin-2-yl]-N-(2-methylphenyl)ethanimine
CID 58927597

Frequently Asked Questions

What is the IUPAC name of dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate) (CID 139153009) is dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate) is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].
What is the InChIKey of dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)?
The InChIKey is DRYBCPYNWSPKOJ-VRCYMSAESA-L. The full InChI is InChI=1S/C33H43N3.CH2Cl2.2CHF3O3S.Fe/c1-20(2)26-14-11-15-27(21(3)4)32(26)34-24(9)30-18-13-19-31(36-30)25(10)35-33-28(22(5)6)16-12-17-29(33)23(7)8;2-1-3;2*2-1(3,4)8(5,6)7;/h11-23H,1-10H3;1H2;2*(H,5,6,7);/q;;;;+2/p-2/b34-24+,35-25+;;;;.
What are the key properties of dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate)?
dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 920.64 g/mol, XLogP of 11.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139153009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).