13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one

C60H64O2S8 — CID 118459262

About 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one

13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one (PubChem CID 118459262) has the molecular formula C60H64O2S8 and a molecular weight of 1073.71 g/mol. Its IUPAC name is 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one.

Molecular Properties

• Compound Name: 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
• PubChem CID: 118459262
• Molecular Formula: C60H64O2S8
• Molecular Weight: 1073.71 g/mol
• Exact Mass: 1072.27
• IUPAC Name: 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
• SMILES: CCCCCCCCC(=O)c1cc2c(C)sc(-c3sc(C4=c5c(c6sc(-c7ccc(C)s7)cc6c6cc(-c7ccc(C)s7)sc56)=C(c5cc(CCCCCC)c(C)s5)C4=O)cc3CCCCCC)c2s1
• InChI: InChI=1S/C60H64O2S8/c1-8-11-14-17-18-21-24-43(61)46-31-40-37(7)66-60(59(40)67-46)56-39(23-20-16-13-10-3)30-50(70-56)52-54-53(51(55(52)62)49-29-38(36(6)65-49)22-19-15-12-9-2)57-41(32-47(68-57)44-27-25-34(4)63-44)42-33-48(69-58(42)54)45-28-26-35(5)64-45/h25-33H,8-24H2,1-7H3
• InChIKey: OGOKIIALEMGLNF-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.71
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?

The IUPAC name of 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one (CID 118459262) is 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one.

What is the SMILES notation for 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?

The canonical SMILES for 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one is CCCCCCCCC(=O)c1cc2c(C)sc(-c3sc(C4=c5c(c6sc(-c7ccc(C)s7)cc6c6cc(-c7ccc(C)s7)sc56)=C(c5cc(CCCCCC)c(C)s5)C4=O)cc3CCCCCC)c2s1.

What is the InChIKey of 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?

The InChIKey is OGOKIIALEMGLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64O2S8/c1-8-11-14-17-18-21-24-43(61)46-31-40-37(7)66-60(59(40)67-46)56-39(23-20-16-13-10-3)30-50(70-56)52-54-53(51(55(52)62)49-29-38(36(6)65-49)22-19-15-12-9-2)57-41(32-47(68-57)44-27-25-34(4)63-44)42-33-48(69-58(42)54)45-28-26-35(5)64-45/h25-33H,8-24H2,1-7H3.

What are the key properties of 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one?

13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one has a molecular weight of 1073.71 g/mol, XLogP of 20.03, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-hexyl-5-(4-methyl-2-nonanoylthieno[3,4-b]thiophen-6-yl)thiophen-2-yl]-15-(4-hexyl-5-methylthiophen-2-yl)-4,9-bis(5-methylthiophen-2-yl)-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one is sourced from PubChem (CID 118459262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).