[2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate

C34H44N2O4S2 — CID 58445485

IUPAC[2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(CCCCC)CC3)ccc(OC(=O)C3CCC(CCCCC)CC3)c2S1
InChIInChI=1S/C34H44N2O4S2/c1-4-6-8-10-23-12-16-25(17-13-23)32(37)39-28-20-21-29(31-30(28)41-34(42-31)27(22-35)36-3)40-33(38)26-18-14-24(15-19-26)11-9-7-5-2/h20-21,23-26H,4-19H2,1-2H3
InChIKeyCIDMLHUPVGTUSX-UHFFFAOYSA-N
MW608.87 g/mol
LogP10.08
Rot. Bonds12

About [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate

[2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 58445485) has the molecular formula C34H44N2O4S2 and a molecular weight of 608.87 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate
PubChem CID58445485
Molecular FormulaC34H44N2O4S2
Molecular Weight608.87 g/mol
Exact Mass608.27
IUPAC Name[2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(CCCCC)CC3)ccc(OC(=O)C3CCC(CCCCC)CC3)c2S1
InChIInChI=1S/C34H44N2O4S2/c1-4-6-8-10-23-12-16-25(17-13-23)32(37)39-28-20-21-29(31-30(28)41-34(42-31)27(22-35)36-3)40-33(38)26-18-14-24(15-19-26)11-9-7-5-2/h20-21,23-26H,4-19H2,1-2H3
InChIKeyCIDMLHUPVGTUSX-UHFFFAOYSA-N
XLogP10.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate (CID 58445485) is [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(CCCCC)CC3)ccc(OC(=O)C3CCC(CCCCC)CC3)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is CIDMLHUPVGTUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4S2/c1-4-6-8-10-23-12-16-25(17-13-23)32(37)39-28-20-21-29(31-30(28)41-34(42-31)27(22-35)36-3)40-33(38)26-18-14-24(15-19-26)11-9-7-5-2/h20-21,23-26H,4-19H2,1-2H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate?
[2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 608.87 g/mol, XLogP of 10.08, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(isocyano)methylidene]-4-(4-pentylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 58445485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).