4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide

C50H58F6I5MnN2O6- — CID 172976055

IUPAC4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.II.I[I-]I.O=[Mn]=O
InChIInChI=1S/C25H30F3NO2.C25H28F3NO2.I3.I2.Mn.2O/c2*1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-2;1-2;;;/h9-14,20,30H,3-8,15-16H2,1-2H3;9-15,20H,3-8,16H2,1-2H3;;;;;/q;;-1;;;;/b2*29-17+;;;;;
InChIKeyAEYRXYDGBYVHQB-BVHKCEHBSA-N
MW1586.47 g/mol
LogP14.12
Rot. Bonds14

About 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide

4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide (PubChem CID 172976055) has the molecular formula C50H58F6I5MnN2O6- and a molecular weight of 1586.47 g/mol. Its IUPAC name is 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide.

Molecular Properties

Compound Name4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide
PubChem CID172976055
Molecular FormulaC50H58F6I5MnN2O6-
Molecular Weight1586.47 g/mol
Exact Mass1585.88
IUPAC Name4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.II.I[I-]I.O=[Mn]=O
InChIInChI=1S/C25H30F3NO2.C25H28F3NO2.I3.I2.Mn.2O/c2*1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-2;1-2;;;/h9-14,20,30H,3-8,15-16H2,1-2H3;9-15,20H,3-8,16H2,1-2H3;;;;;/q;;-1;;;;/b2*29-17+;;;;;
InChIKeyAEYRXYDGBYVHQB-BVHKCEHBSA-N
XLogP14.12
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001586.47
LogP ≤ 514.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide?
The IUPAC name of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide (CID 172976055) is 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide.
What is the SMILES notation for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide?
The canonical SMILES for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.II.I[I-]I.O=[Mn]=O.
What is the InChIKey of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide?
The InChIKey is AEYRXYDGBYVHQB-BVHKCEHBSA-N. The full InChI is InChI=1S/C25H30F3NO2.C25H28F3NO2.I3.I2.Mn.2O/c2*1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-2;1-2;;;/h9-14,20,30H,3-8,15-16H2,1-2H3;9-15,20H,3-8,16H2,1-2H3;;;;;/q;;-1;;;;/b2*29-17+;;;;;.
What are the key properties of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide?
4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide has a molecular weight of 1586.47 g/mol, XLogP of 14.12, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;dioxomanganese;molecular iodine;triiodide is sourced from PubChem (CID 172976055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).