butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate

C108H104N4O32S8 — CID 158086716

About butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate

butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate (PubChem CID 158086716) has the molecular formula C108H104N4O32S8 and a molecular weight of 2226.55 g/mol. Its IUPAC name is butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate.

Molecular Properties

• Compound Name: butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate
• PubChem CID: 158086716
• Molecular Formula: C108H104N4O32S8
• Molecular Weight: 2226.55 g/mol
• Exact Mass: 2224.44
• IUPAC Name: butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate
• SMILES: [C-]#[N+]C(C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)S3.[C-]#[N+]C(C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C([N+]#[C-])C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)S3
• InChI: InChI=1S/2C54H52N2O16S4/c1-7-9-27-65-47(59)31-11-19-35(20-12-31)69-49(61)33-15-23-37(24-16-33)71-51(63)39(55-5)53-73-43-41(67-29(3)57)45-46(42(44(43)74-53)68-30(4)58)76-54(75-45)40(56-6)52(64)72-38-25-17-34(18-26-38)50(62)70-36-21-13-32(14-22-36)48(60)66-28-10-8-2;1-6-8-26-65-47(59)31-10-18-35(19-11-31)69-49(61)33-14-22-37(23-15-33)71-51(63)39(28-55)53-73-43-41(67-29(3)57)45-46(42(44(43)74-53)68-30(4)58)76-54(75-45)40(56-5)52(64)72-38-24-16-34(17-25-38)50(62)70-36-20-12-32(13-21-36)48(60)66-27-9-7-2/h11-14,19-22,33-34,37-38H,7-10,15-18,23-28H2,1-4H3;10-13,18-21,33-34,37-38H,6-9,14-17,22-27H2,1-4H3/b53-39-,54-40+;53-39-,54-40-
• InChIKey: FNPGUBJMBMCQJQ-PIXAGYBOSA-N
• XLogP: 22.52
• TPSA: 457.67 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 36
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.55
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

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 butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate?

The IUPAC name of butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate (CID 158086716) is butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate.

What is the SMILES notation for butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate?

The canonical SMILES for butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate is [C-]#[N+]C(C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)S3.[C-]#[N+]C(C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C([N+]#[C-])C(=O)OC1CCC(C(=O)Oc2ccc(C(=O)OCCCC)cc2)CC1)S3.

What is the InChIKey of butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate?

The InChIKey is FNPGUBJMBMCQJQ-PIXAGYBOSA-N. The full InChI is InChI=1S/2C54H52N2O16S4/c1-7-9-27-65-47(59)31-11-19-35(20-12-31)69-49(61)33-15-23-37(24-16-33)71-51(63)39(55-5)53-73-43-41(67-29(3)57)45-46(42(44(43)74-53)68-30(4)58)76-54(75-45)40(56-6)52(64)72-38-25-17-34(18-26-38)50(62)70-36-21-13-32(14-22-36)48(60)66-28-10-8-2;1-6-8-26-65-47(59)31-10-18-35(19-11-31)69-49(61)33-14-22-37(23-15-33)71-51(63)39(28-55)53-73-43-41(67-29(3)57)45-46(42(44(43)74-53)68-30(4)58)76-54(75-45)40(56-5)52(64)72-38-24-16-34(17-25-38)50(62)70-36-20-12-32(13-21-36)48(60)66-27-9-7-2/h11-14,19-22,33-34,37-38H,7-10,15-18,23-28H2,1-4H3;10-13,18-21,33-34,37-38H,6-9,14-17,22-27H2,1-4H3/b53-39-,54-40+;53-39-,54-40-.

What are the key properties of butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate?

butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate has a molecular weight of 2226.55 g/mol, XLogP of 22.52, 36 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate is sourced from PubChem (CID 158086716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).