[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

C60H74N4O8S4 — CID 59335438

IUPAC[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
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C5CCC(CCC)CC5)CC4)CC3)c3c(c(OC(=O)C4CCC(OC(=O)C5CCC(C6CCC(CCC)CC6)CC5)CC4)c2S1)SC(=C(C#N)[N+]#[C-])S3
InChIInChI=1S/C60H74N4O8S4/c1-5-7-35-9-13-37(14-10-35)39-17-21-41(22-18-39)55(65)69-45-29-25-43(26-30-45)57(67)71-49-51-53(75-59(73-51)47(33-61)63-3)50(54-52(49)74-60(76-54)48(34-62)64-4)72-58(68)44-27-31-46(32-28-44)70-56(66)42-23-19-40(20-24-42)38-15-11-36(8-6-2)12-16-38/h35-46H,5-32H2,1-2H3/b59-47-,60-48-
InChIKeyJZFBYAGIDQWHJG-WUTBFLNRSA-N
MW1107.54 g/mol
LogP16.15
Rot. Bonds14

About [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-[[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 (PubChem CID 59335438) has the molecular formula C60H74N4O8S4 and a molecular weight of 1107.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59335438
Molecular FormulaC60H74N4O8S4
Molecular Weight1107.54 g/mol
Exact Mass1106.44
IUPAC Name[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
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C5CCC(CCC)CC5)CC4)CC3)c3c(c(OC(=O)C4CCC(OC(=O)C5CCC(C6CCC(CCC)CC6)CC5)CC4)c2S1)SC(=C(C#N)[N+]#[C-])S3
InChIInChI=1S/C60H74N4O8S4/c1-5-7-35-9-13-37(14-10-35)39-17-21-41(22-18-39)55(65)69-45-29-25-43(26-30-45)57(67)71-49-51-53(75-59(73-51)47(33-61)63-3)50(54-52(49)74-60(76-54)48(34-62)64-4)72-58(68)44-27-31-46(32-28-44)70-56(66)42-23-19-40(20-24-42)38-15-11-36(8-6-2)12-16-38/h35-46H,5-32H2,1-2H3/b59-47-,60-48-
InChIKeyJZFBYAGIDQWHJG-WUTBFLNRSA-N
XLogP16.15
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.54
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[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-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 123669151
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
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
[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate
CID 58453141
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[(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-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57157973

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C5CCC(CCC)CC5)CC4)CC3)c3c(c(OC(=O)C4CCC(OC(=O)C5CCC(C6CCC(CCC)CC6)CC5)CC4)c2S1)SC(=C(C#N)[N+]#[C-])S3.
What is the InChIKey of [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?
The InChIKey is JZFBYAGIDQWHJG-WUTBFLNRSA-N. The full InChI is InChI=1S/C60H74N4O8S4/c1-5-7-35-9-13-37(14-10-35)39-17-21-41(22-18-39)55(65)69-45-29-25-43(26-30-45)57(67)71-49-51-53(75-59(73-51)47(33-61)63-3)50(54-52(49)74-60(76-54)48(34-62)64-4)72-58(68)44-27-31-46(32-28-44)70-56(66)42-23-19-40(20-24-42)38-15-11-36(8-6-2)12-16-38/h35-46H,5-32H2,1-2H3/b59-47-,60-48-.
What are the key properties of [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-[[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 has a molecular weight of 1107.54 g/mol, XLogP of 16.15, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59335438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).