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

C48H52N2O13S2 — CID 155644107

About 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

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 (PubChem CID 155644107) has the molecular formula C48H52N2O13S2 and a molecular weight of 929.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155644107
• Molecular Formula: C48H52N2O13S2
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.29
• IUPAC Name: 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
• SMILES: [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)c2S1
• InChI: InChI=1S/C48H52N2O13S2/c1-4-40(51)58-27-9-7-6-8-26-57-35-20-22-36(23-21-35)61-45(54)32-16-18-34(19-17-32)47(56)63-39-25-24-38(42-43(39)65-48(64-42)37(30-49)50-3)62-46(55)33-14-12-31(13-15-33)44(53)60-29-11-10-28-59-41(52)5-2/h4-5,20-25,31-34H,1-2,6-19,26-29H2/b48-37+
• InChIKey: DZIXTIYTFQYBKA-MVCGRIIPSA-N
• XLogP: 9.25
• TPSA: 195.18 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)c2S1.

What is the InChIKey of 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?

The InChIKey is DZIXTIYTFQYBKA-MVCGRIIPSA-N. The full InChI is InChI=1S/C48H52N2O13S2/c1-4-40(51)58-27-9-7-6-8-26-57-35-20-22-36(23-21-35)61-45(54)32-16-18-34(19-17-32)47(56)63-39-25-24-38(42-43(39)65-48(64-42)37(30-49)50-3)62-46(55)33-14-12-31(13-15-33)44(53)60-29-11-10-28-59-41(52)5-2/h4-5,20-25,31-34H,1-2,6-19,26-29H2/b48-37+.

What are the key properties of 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?

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 has a molecular weight of 929.08 g/mol, XLogP of 9.25, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155644107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).