bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate

C56H78O12S2 — CID 159087695

About bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate

bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate (PubChem CID 159087695) has the molecular formula C56H78O12S2 and a molecular weight of 1007.36 g/mol. Its IUPAC name is bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate.

Molecular Properties

• Compound Name: bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
• PubChem CID: 159087695
• Molecular Formula: C56H78O12S2
• Molecular Weight: 1007.36 g/mol
• Exact Mass: 1006.49
• IUPAC Name: bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
• SMILES: C=CC(=O)OCCCCOC(=O)C(C(=O)OCCCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c2S1
• InChI: InChI=1S/C56H78O12S2/c1-5-13-37-15-19-39(20-16-37)41-23-27-43(28-24-41)52(59)67-45-31-32-46(68-53(60)44-29-25-42(26-30-44)40-21-17-38(14-6-2)18-22-40)51-50(45)69-56(70-51)49(54(61)65-35-11-9-33-63-47(57)7-3)55(62)66-36-12-10-34-64-48(58)8-4/h7-8,31-32,37-44H,3-6,9-30,33-36H2,1-2H3
• InChIKey: KBQPLWCMXSHPOA-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 157.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.36
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate?

The IUPAC name of bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate (CID 159087695) is bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate.

What is the SMILES notation for bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate?

The canonical SMILES for bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate is C=CC(=O)OCCCCOC(=O)C(C(=O)OCCCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)c2S1.

What is the InChIKey of bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate?

The InChIKey is KBQPLWCMXSHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78O12S2/c1-5-13-37-15-19-39(20-16-37)41-23-27-43(28-24-41)52(59)67-45-31-32-46(68-53(60)44-29-25-42(26-30-44)40-21-17-38(14-6-2)18-22-40)51-50(45)69-56(70-51)49(54(61)65-35-11-9-33-63-47(57)7-3)55(62)66-36-12-10-34-64-48(58)8-4/h7-8,31-32,37-44H,3-6,9-30,33-36H2,1-2H3.

What are the key properties of bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate?

bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate has a molecular weight of 1007.36 g/mol, XLogP of 12.84, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate is sourced from PubChem (CID 159087695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).