[2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate

C40H34N2O14S2 — CID 76593646

About [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate

[2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate (PubChem CID 76593646) has the molecular formula C40H34N2O14S2 and a molecular weight of 830.85 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate.

Molecular Properties

• Compound Name: [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate
• PubChem CID: 76593646
• Molecular Formula: C40H34N2O14S2
• Molecular Weight: 830.85 g/mol
• Exact Mass: 830.15
• IUPAC Name: [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate
• SMILES: [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OCOOCCCCC(=O)OC=C)cc3)ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c2S1
• InChI: InChI=1S/C40H34N2O14S2/c1-4-33(43)49-21-8-9-22-50-40(47)54-29-17-13-27(14-18-29)38(46)56-32-20-19-31(35-36(32)58-39(57-35)30(24-41)42-3)55-37(45)26-11-15-28(16-12-26)51-25-53-52-23-7-6-10-34(44)48-5-2/h4-5,11-20H,1-2,6-10,21-23,25H2
• InChIKey: WMPKAQRFGJLEIL-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 196.57 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.85
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate?

The IUPAC name of [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) is [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate.

What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate?

The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OCOOCCCCC(=O)OC=C)cc3)ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c2S1.

What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate?

The InChIKey is WMPKAQRFGJLEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O14S2/c1-4-33(43)49-21-8-9-22-50-40(47)54-29-17-13-27(14-18-29)38(46)56-32-20-19-31(35-36(32)58-39(57-35)30(24-41)42-3)55-37(45)26-11-15-28(16-12-26)51-25-53-52-23-7-6-10-34(44)48-5-2/h4-5,11-20H,1-2,6-10,21-23,25H2.

What are the key properties of [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate?

[2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate has a molecular weight of 830.85 g/mol, XLogP of 8.10, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate is sourced from PubChem (CID 76593646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).