[(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

C70H70N4O14S4 — CID 176846271

IUPAC[(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
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc(C(C)(C)C)c(OC(=O)C3CCC(C4CCC(C(=O)Oc5c(C(C)(C)C)cc(OC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)c6c5S/C(=C(\C#N)[N+]#[C-])S6)CC4)CC3)c2S1
InChIInChI=1S/C70H70N4O14S4/c1-11-55(75)83-35-15-13-33-81-47-29-25-45(26-30-47)63(77)85-53-37-49(69(3,4)5)57(61-59(53)89-67(91-61)51(39-71)73-9)87-65(79)43-21-17-41(18-22-43)42-19-23-44(24-20-42)66(80)88-58-50(70(6,7)8)38-54(60-62(58)92-68(90-60)52(40-72)74-10)86-64(78)46-27-31-48(32-28-46)82-34-14-16-36-84-56(76)12-2/h11-12,25-32,37-38,41-44H,1-2,13-24,33-36H2,3-8H3/b67-51-,68-52+
InChIKeyYXKSWPIBWRAQIW-GWOWYIANSA-N
MW1319.61 g/mol
LogP16.24
Rot. Bonds23

About [(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

[(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 (PubChem CID 176846271) has the molecular formula C70H70N4O14S4 and a molecular weight of 1319.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176846271
Molecular FormulaC70H70N4O14S4
Molecular Weight1319.61 g/mol
Exact Mass1318.38
IUPAC Name[(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
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc(C(C)(C)C)c(OC(=O)C3CCC(C4CCC(C(=O)Oc5c(C(C)(C)C)cc(OC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)c6c5S/C(=C(\C#N)[N+]#[C-])S6)CC4)CC3)c2S1
InChIInChI=1S/C70H70N4O14S4/c1-11-55(75)83-35-15-13-33-81-47-29-25-45(26-30-47)63(77)85-53-37-49(69(3,4)5)57(61-59(53)89-67(91-61)51(39-71)73-9)87-65(79)43-21-17-41(18-22-43)42-19-23-44(24-20-42)66(80)88-58-50(70(6,7)8)38-54(60-62(58)92-68(90-60)52(40-72)74-10)86-64(78)46-27-31-48(32-28-46)82-34-14-16-36-84-56(76)12-2/h11-12,25-32,37-38,41-44H,1-2,13-24,33-36H2,3-8H3/b67-51-,68-52+
InChIKeyYXKSWPIBWRAQIW-GWOWYIANSA-N
XLogP16.24
TPSA232.56 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.61
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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-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-[(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-[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
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-[(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-[2-(1-cyano-2-methoxy-2-oxoethylidene)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118411155
[2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate
CID 76593646
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;4-O-[2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-5-methyl-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 172954988
4-O-[(2Z)-7-acetyloxy-2-[cyano(isocyano)methylidene]-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;4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) 1-O-[2-[4-(4-methylcyclohexanecarbonyl)oxyphenyl]ethyl] butanedioate
CID 165059239
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc(C(C)(C)C)c(OC(=O)C3CCC(C4CCC(C(=O)Oc5c(C(C)(C)C)cc(OC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)c6c5S/C(=C(\C#N)[N+]#[C-])S6)CC4)CC3)c2S1.
What is the InChIKey of [(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?
The InChIKey is YXKSWPIBWRAQIW-GWOWYIANSA-N. The full InChI is InChI=1S/C70H70N4O14S4/c1-11-55(75)83-35-15-13-33-81-47-29-25-45(26-30-47)63(77)85-53-37-49(69(3,4)5)57(61-59(53)89-67(91-61)51(39-71)73-9)87-65(79)43-21-17-41(18-22-43)42-19-23-44(24-20-42)66(80)88-58-50(70(6,7)8)38-54(60-62(58)92-68(90-60)52(40-72)74-10)86-64(78)46-27-31-48(32-28-46)82-34-14-16-36-84-56(76)12-2/h11-12,25-32,37-38,41-44H,1-2,13-24,33-36H2,3-8H3/b67-51-,68-52+.
What are the key properties of [(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?
[(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 has a molecular weight of 1319.61 g/mol, XLogP of 16.24, 23 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176846271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).