dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate

C54H54O12S12 — CID 101357188

About dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate

dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101357188) has the molecular formula C54H54O12S12 and a molecular weight of 1279.82 g/mol. Its IUPAC name is dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101357188
• Molecular Formula: C54H54O12S12
• Molecular Weight: 1279.82 g/mol
• Exact Mass: 1278.03
• IUPAC Name: dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: CCCCOC(=O)C1=C(C(=O)OCCCC)SC(=c2sc3c#cc4sc(=C5SC(C(=O)OCCCC)=C(C(=O)OCCCC)S5)sc4c#cc4sc(=C5SC(C(=O)OCCCC)=C(C(=O)OCCCC)S5)sc4c#cc3s2)S1
• InChI: InChI=1S/C54H54O12S12/c1-7-13-25-61-43(55)37-38(44(56)62-26-14-8-2)74-52(73-37)49-67-31-19-21-33-35(71-50(69-33)53-75-39(45(57)63-27-15-9-3)40(76-53)46(58)64-28-16-10-4)23-24-36-34(22-20-32(31)68-49)70-51(72-36)54-77-41(47(59)65-29-17-11-5)42(78-54)48(60)66-30-18-12-6/h7-18,25-30H2,1-6H3
• InChIKey: FYWFJCBLTCQZQG-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 157.80 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.82
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101357188) is dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCOC(=O)C1=C(C(=O)OCCCC)SC(=c2sc3c#cc4sc(=C5SC(C(=O)OCCCC)=C(C(=O)OCCCC)S5)sc4c#cc4sc(=C5SC(C(=O)OCCCC)=C(C(=O)OCCCC)S5)sc4c#cc3s2)S1.

What is the InChIKey of dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is FYWFJCBLTCQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54O12S12/c1-7-13-25-61-43(55)37-38(44(56)62-26-14-8-2)74-52(73-37)49-67-31-19-21-33-35(71-50(69-33)53-75-39(45(57)63-27-15-9-3)40(76-53)46(58)64-28-16-10-4)23-24-36-34(22-20-32(31)68-49)70-51(72-36)54-77-41(47(59)65-29-17-11-5)42(78-54)48(60)66-30-18-12-6/h7-18,25-30H2,1-6H3.

What are the key properties of dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 1279.82 g/mol, XLogP of 14.18, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101357188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).