4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

C40H42N2O10S2 — CID 162697524

About 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 162697524) has the molecular formula C40H42N2O10S2 and a molecular weight of 774.91 g/mol. Its IUPAC name is 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 162697524
• Molecular Formula: C40H42N2O10S2
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.23
• IUPAC Name: 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]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)(C)COC(=O)C=C)cc4)CC3)cc(C)c(C)c2S1
• InChI: InChI=1S/C40H42N2O10S2/c1-7-32(43)49-22-40(4,5)23-50-34(45)17-16-33(44)48-19-18-26-8-14-29(15-9-26)51-37(46)27-10-12-28(13-11-27)38(47)52-31-20-24(2)25(3)35-36(31)54-39(53-35)30(21-41)42-6/h7-9,14-15,20,27-28H,1,10-13,16-19,22-23H2,2-5H3/b39-30-
• InChIKey: KUZHZPWREPNICC-RRCMXBARSA-N
• XLogP: 7.60
• TPSA: 159.65 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 162697524) is 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]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)(C)COC(=O)C=C)cc4)CC3)cc(C)c(C)c2S1.

What is the InChIKey of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is KUZHZPWREPNICC-RRCMXBARSA-N. The full InChI is InChI=1S/C40H42N2O10S2/c1-7-32(43)49-22-40(4,5)23-50-34(45)17-16-33(44)48-19-18-26-8-14-29(15-9-26)51-37(46)27-10-12-28(13-11-27)38(47)52-31-20-24(2)25(3)35-36(31)54-39(53-35)30(21-41)42-6/h7-9,14-15,20,27-28H,1,10-13,16-19,22-23H2,2-5H3/b39-30-.

What are the key properties of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 774.91 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 162697524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).