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

C61H62N2O19S2 — CID 164819921

About 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

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 (PubChem CID 164819921) has the molecular formula C61H62N2O19S2 and a molecular weight of 1191.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164819921
• Molecular Formula: C61H62N2O19S2
• Molecular Weight: 1191.30 g/mol
• Exact Mass: 1190.34
• IUPAC Name: 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
• SMILES: [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)CCCOC(=O)C=C)cc4)CC3)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc4)CC3)c2S1
• InChI: InChI=1S/C61H62N2O19S2/c1-4-50(65)74-32-6-7-44(64)20-27-52(67)75-33-30-38-8-21-45(22-9-38)79-57(70)40-12-16-42(17-13-40)59(72)81-48-25-26-49(56-55(48)83-61(84-56)47(37-62)63-3)82-60(73)43-18-14-41(15-19-43)58(71)80-46-23-10-39(11-24-46)31-34-76-53(68)28-29-54(69)78-36-35-77-51(66)5-2/h4-5,8-11,21-26,40-43H,1-2,6-7,12-20,27-36H2/b61-47+
• InChIKey: VVSWHKWKAPQCEU-LQVFRHRHSA-N
• XLogP: 9.21
• TPSA: 281.92 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.30
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is VVSWHKWKAPQCEU-LQVFRHRHSA-N. The full InChI is InChI=1S/C61H62N2O19S2/c1-4-50(65)74-32-6-7-44(64)20-27-52(67)75-33-30-38-8-21-45(22-9-38)79-57(70)40-12-16-42(17-13-40)59(72)81-48-25-26-49(56-55(48)83-61(84-56)47(37-62)63-3)82-60(73)43-18-14-41(15-19-43)58(71)80-46-23-10-39(11-24-46)31-34-76-53(68)28-29-54(69)78-36-35-77-51(66)5-2/h4-5,8-11,21-26,40-43H,1-2,6-7,12-20,27-36H2/b61-47+.

What are the key properties of 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?

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 has a molecular weight of 1191.30 g/mol, XLogP of 9.21, 29 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164819921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).