4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

C65H70N2O21S2 — CID 140710904

About 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 140710904) has the molecular formula C65H70N2O21S2 and a molecular weight of 1279.40 g/mol. Its IUPAC name is 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 140710904
• Molecular Formula: C65H70N2O21S2
• Molecular Weight: 1279.40 g/mol
• Exact Mass: 1278.39
• IUPAC Name: 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: [C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCC(C)OC(C)COC(=O)C=C)cc4)CC3)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OC(C)COC(=O)C=C)cc4)CC3)c2S1
• InChI: InChI=1S/C65H70N2O21S2/c1-7-53(68)80-36-39(3)83-40(4)37-82-57(72)28-27-55(70)78-33-31-42-9-21-48(22-10-42)85-61(74)44-13-17-46(18-14-44)63(76)87-51-25-26-52(60-59(51)89-65(90-60)50(35-66)67-6)88-64(77)47-19-15-45(16-20-47)62(75)86-49-23-11-43(12-24-49)32-34-79-56(71)29-30-58(73)84-41(5)38-81-54(69)8-2/h7-12,21-26,39-41,44-47H,1-2,13-20,27-34,36-38H2,3-5H3/b65-50-
• InChIKey: JECOJNHZXBAZBI-CPXCJXHYSA-N
• XLogP: 9.59
• TPSA: 300.38 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.40
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 140710904) is 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is [C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCC(C)OC(C)COC(=O)C=C)cc4)CC3)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OC(C)COC(=O)C=C)cc4)CC3)c2S1.

What is the InChIKey of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is JECOJNHZXBAZBI-CPXCJXHYSA-N. The full InChI is InChI=1S/C65H70N2O21S2/c1-7-53(68)80-36-39(3)83-40(4)37-82-57(72)28-27-55(70)78-33-31-42-9-21-48(22-10-42)85-61(74)44-13-17-46(18-14-44)63(76)87-51-25-26-52(60-59(51)89-65(90-60)50(35-66)67-6)88-64(77)47-19-15-45(16-20-47)62(75)86-49-23-11-43(12-24-49)32-34-79-56(71)29-30-58(73)84-41(5)38-81-54(69)8-2/h7-12,21-26,39-41,44-47H,1-2,13-20,27-34,36-38H2,3-5H3/b65-50-.

What are the key properties of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1279.40 g/mol, XLogP of 9.59, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 140710904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).