4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C54H62N2O13S2 — CID 155644126

About 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 155644126) has the molecular formula C54H62N2O13S2 and a molecular weight of 1011.22 g/mol. Its IUPAC name is 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 155644126
• Molecular Formula: C54H62N2O13S2
• Molecular Weight: 1011.22 g/mol
• Exact Mass: 1010.37
• IUPAC Name: 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1
• InChI: InChI=1S/C54H62N2O13S2/c1-4-46(57)64-31-9-7-6-8-30-63-41-24-26-42(27-25-41)67-51(60)38-20-22-40(23-21-38)53(62)69-45-29-28-44(48-49(45)71-54(70-48)43(34-55)56-3)68-52(61)39-18-14-36(15-19-39)35-12-16-37(17-13-35)50(59)66-33-11-10-32-65-47(58)5-2/h4-5,24-29,35-40H,1-2,6-23,30-33H2/b54-43-
• InChIKey: LOZRVKRCIXPMMK-YGRWORBWSA-N
• XLogP: 11.05
• TPSA: 195.18 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.22
LogP ≤ 5	11.05
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-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 155644126) is 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1.

What is the InChIKey of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is LOZRVKRCIXPMMK-YGRWORBWSA-N. The full InChI is InChI=1S/C54H62N2O13S2/c1-4-46(57)64-31-9-7-6-8-30-63-41-24-26-42(27-25-41)67-51(60)38-20-22-40(23-21-38)53(62)69-45-29-28-44(48-49(45)71-54(70-48)43(34-55)56-3)68-52(61)39-18-14-36(15-19-39)35-12-16-37(17-13-35)50(59)66-33-11-10-32-65-47(58)5-2/h4-5,24-29,35-40H,1-2,6-23,30-33H2/b54-43-.

What are the key properties of 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1011.22 g/mol, XLogP of 11.05, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 155644126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).