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

C62H82Cl2N2O16S2 — CID 146262610

IUPAC4-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
SMILESCC(C)(C)c1cc(OC(=O)C2CCC(OC(=O)C3CCC(C(=O)OCCCCCCOC(=O)CCCl)CC3)CC2)c2c(c1OC(=O)C1CCC(OC(=O)C3CCC(C(=O)OCCCCCCOC(=O)CCCl)CC3)CC1)SC(=C(C#N)C#N)S2
InChIInChI=1S/C62H82Cl2N2O16S2/c1-62(2,3)48-36-49(81-59(73)43-20-24-46(25-21-43)79-57(71)41-16-12-39(13-17-41)55(69)77-34-10-6-4-8-32-75-50(67)28-30-63)53-54(84-61(83-53)45(37-65)38-66)52(48)82-60(74)44-22-26-47(27-23-44)80-58(72)42-18-14-40(15-19-42)56(70)78-35-11-7-5-9-33-76-51(68)29-31-64/h36,39-44,46-47H,4-35H2,1-3H3
InChIKeyZGUYILKJSPUAJF-UHFFFAOYSA-N
MW1246.38 g/mol
LogP12.62
Rot. Bonds28

About 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

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 (PubChem CID 146262610) has the molecular formula C62H82Cl2N2O16S2 and a molecular weight of 1246.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID146262610
Molecular FormulaC62H82Cl2N2O16S2
Molecular Weight1246.38 g/mol
Exact Mass1244.45
IUPAC Name4-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
SMILESCC(C)(C)c1cc(OC(=O)C2CCC(OC(=O)C3CCC(C(=O)OCCCCCCOC(=O)CCCl)CC3)CC2)c2c(c1OC(=O)C1CCC(OC(=O)C3CCC(C(=O)OCCCCCCOC(=O)CCCl)CC3)CC1)SC(=C(C#N)C#N)S2
InChIInChI=1S/C62H82Cl2N2O16S2/c1-62(2,3)48-36-49(81-59(73)43-20-24-46(25-21-43)79-57(71)41-16-12-39(13-17-41)55(69)77-34-10-6-4-8-32-75-50(67)28-30-63)53-54(84-61(83-53)45(37-65)38-66)52(48)82-60(74)44-22-26-47(27-23-44)80-58(72)42-18-14-40(15-19-42)56(70)78-35-11-7-5-9-33-76-51(68)29-31-64/h36,39-44,46-47H,4-35H2,1-3H3
InChIKeyZGUYILKJSPUAJF-UHFFFAOYSA-N
XLogP12.62
TPSA257.98 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.38
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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-O-[2-(dicyanomethylidene)-5-ethoxy-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-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291039
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
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
CID 167239986
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-O-[2-(dicyanomethylidene)-5-methyl-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291087
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-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
ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
CID 170016927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(OC(=O)C2CCC(OC(=O)C3CCC(C(=O)OCCCCCCOC(=O)CCCl)CC3)CC2)c2c(c1OC(=O)C1CCC(OC(=O)C3CCC(C(=O)OCCCCCCOC(=O)CCCl)CC3)CC1)SC(=C(C#N)C#N)S2.
What is the InChIKey of 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?
The InChIKey is ZGUYILKJSPUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82Cl2N2O16S2/c1-62(2,3)48-36-49(81-59(73)43-20-24-46(25-21-43)79-57(71)41-16-12-39(13-17-41)55(69)77-34-10-6-4-8-32-75-50(67)28-30-63)53-54(84-61(83-53)45(37-65)38-66)52(48)82-60(74)44-22-26-47(27-23-44)80-58(72)42-18-14-40(15-19-42)56(70)78-35-11-7-5-9-33-76-51(68)29-31-64/h36,39-44,46-47H,4-35H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1246.38 g/mol, XLogP of 12.62, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146262610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).