4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate

C62H82Cl2N2O16S2 — CID 153281075

IUPAC4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCCCOC(=O)CCCl)CC4)CC3)cc(C(C)(C)C)c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCCCOC(=O)CCCl)CC4)CC3)c2S1
InChIInChI=1S/C62H82Cl2N2O16S2/c1-62(2,3)47-37-49(81-59(73)43-21-25-45(26-22-43)79-57(71)41-17-13-39(14-18-41)55(69)77-35-11-7-5-9-33-75-50(67)29-31-63)53-54(84-61(83-53)48(38-65)66-4)52(47)82-60(74)44-23-27-46(28-24-44)80-58(72)42-19-15-40(16-20-42)56(70)78-36-12-8-6-10-34-76-51(68)30-32-64/h37,39-46H,5-36H2,1-3H3/b61-48+
InChIKeyAYAMFPBANCMPOD-UVXHLETASA-N
MW1246.38 g/mol
LogP12.97
Rot. Bonds28

About 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate

4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate (PubChem CID 153281075) has the molecular formula C62H82Cl2N2O16S2 and a molecular weight of 1246.38 g/mol. Its IUPAC name is 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate
PubChem CID153281075
Molecular FormulaC62H82Cl2N2O16S2
Molecular Weight1246.38 g/mol
Exact Mass1244.45
IUPAC Name4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCCCOC(=O)CCCl)CC4)CC3)cc(C(C)(C)C)c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCCCOC(=O)CCCl)CC4)CC3)c2S1
InChIInChI=1S/C62H82Cl2N2O16S2/c1-62(2,3)47-37-49(81-59(73)43-21-25-45(26-22-43)79-57(71)41-17-13-39(14-18-41)55(69)77-35-11-7-5-9-33-75-50(67)29-31-63)53-54(84-61(83-53)48(38-65)66-4)52(47)82-60(74)44-23-27-46(28-24-44)80-58(72)42-19-15-40(16-20-42)56(70)78-36-12-8-6-10-34-76-51(68)30-32-64/h37,39-46H,5-36H2,1-3H3/b61-48+
InChIKeyAYAMFPBANCMPOD-UVXHLETASA-N
XLogP12.97
TPSA238.55 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.38
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[4-[[5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate
CID 146262610
[(2Z)-5-tert-butyl-4-[4-[4-[[(2E)-5-tert-butyl-2-[cyano(isocyano)methylidene]-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 176846271
4-prop-2-enoyloxybutyl 4-[4-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 158087060
[4-[[2,6-bis[cyano(isocyano)methylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59335438
4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 155644107
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 155644126
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162697524
4-O-[4-[[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 140762035
[4-[[2,6-bis[cyano(isocyano)methylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;[4-[4-[[8-[4-[4-(4-butylcyclohexanecarbonyl)oxycyclohexyl]cyclohexanecarbonyl]oxy-6-(1-cyano-2-methoxy-2-oxoethylidene)-2-(1-isocyano-2-methoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexyl] 4-butylcyclohexane-1-carboxylate;[4-[[6-[1-cyano-2-(2-methoxyethoxy)-2-oxoethylidene]-2-[1-isocyano-2-(2-methoxyethoxy)-2-oxoethylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 158979300
4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-(4-oxo-7-prop-2-enoyloxyheptanoyl)oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 164819921
4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 156542050
4-O-[4-[[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 88877202

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate (CID 153281075) is 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate is [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCCCOC(=O)CCCl)CC4)CC3)cc(C(C)(C)C)c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCCCOC(=O)CCCl)CC4)CC3)c2S1.
What is the InChIKey of 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is AYAMFPBANCMPOD-UVXHLETASA-N. The full InChI is InChI=1S/C62H82Cl2N2O16S2/c1-62(2,3)47-37-49(81-59(73)43-21-25-45(26-22-43)79-57(71)41-17-13-39(14-18-41)55(69)77-35-11-7-5-9-33-75-50(67)29-31-63)53-54(84-61(83-53)48(38-65)66-4)52(47)82-60(74)44-23-27-46(28-24-44)80-58(72)42-19-15-40(16-20-42)56(70)78-36-12-8-6-10-34-76-51(68)30-32-64/h37,39-46H,5-36H2,1-3H3/b61-48+.
What are the key properties of 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate?
4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1246.38 g/mol, XLogP of 12.97, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[[(2E)-5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 153281075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).