4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

C67H74N2O21S2 — CID 121291065

About 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 121291065) has the molecular formula C67H74N2O21S2 and a molecular weight of 1307.46 g/mol. Its IUPAC name is 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 121291065
• Molecular Formula: C67H74N2O21S2
• Molecular Weight: 1307.46 g/mol
• Exact Mass: 1306.42
• IUPAC Name: 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCC(C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3c(C)c(C)c(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OC(C)COCC(C)OC(=O)C=C)cc5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)cc1
• InChI: InChI=1S/C67H74N2O21S2/c1-8-53(70)83-38-41(5)86-58(75)29-27-56(73)82-33-31-45-12-24-52(25-13-45)88-64(77)47-16-20-49(21-17-47)66(79)90-60-43(7)42(6)59(61-62(60)92-67(91-61)50(34-68)35-69)89-65(78)48-18-14-46(15-19-48)63(76)87-51-22-10-44(11-23-51)30-32-81-55(72)26-28-57(74)85-40(4)37-80-36-39(3)84-54(71)9-2/h8-13,22-25,39-41,46-49H,1-2,14-21,26-33,36-38H2,3-7H3
• InChIKey: MQQWXJJJSGISMA-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 319.81 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.46
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 121291065) is 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCC(C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3c(C)c(C)c(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OC(C)COCC(C)OC(=O)C=C)cc5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)cc1.

What is the InChIKey of 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is MQQWXJJJSGISMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H74N2O21S2/c1-8-53(70)83-38-41(5)86-58(75)29-27-56(73)82-33-31-45-12-24-52(25-13-45)88-64(77)47-16-20-49(21-17-47)66(79)90-60-43(7)42(6)59(61-62(60)92-67(91-61)50(34-68)35-69)89-65(78)48-18-14-46(15-19-48)63(76)87-51-22-10-44(11-23-51)30-32-81-55(72)26-28-57(74)85-40(4)37-80-36-39(3)84-54(71)9-2/h8-13,22-25,39-41,46-49H,1-2,14-21,26-33,36-38H2,3-7H3.

What are the key properties of 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1307.46 g/mol, XLogP of 9.85, 31 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 121291065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).