ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate

C62H86F6O2S6 — CID 144587960

About ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate

ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate (PubChem CID 144587960) has the molecular formula C62H86F6O2S6 and a molecular weight of 1169.76 g/mol. Its IUPAC name is ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 144587960
• Molecular Formula: C62H86F6O2S6
• Molecular Weight: 1169.76 g/mol
• Exact Mass: 1168.49
• IUPAC Name: ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
• SMILES: CC.CC.CC.CCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCC)s3)c3cc(-c4sc(C(C)(C)C)c5c(F)c(C(=O)OCCCCCCC(F)(F)C(F)(F)F)sc45)sc23)s1
• InChI: InChI=1S/C56H68F6O2S6.3C2H6/c1-11-15-21-33(14-4)29-35-23-25-39(66-35)43-37-31-41(53(5,6)7)68-47(37)42(38-24-22-34(65-38)28-32(13-3)20-12-2)36-30-40(67-46(36)43)48-49-44(51(70-48)54(8,9)10)45(57)50(69-49)52(63)64-27-19-17-16-18-26-55(58,59)56(60,61)62;3*1-2/h22-25,30-33H,11-21,26-29H2,1-10H3;3*1-2H3
• InChIKey: QTDRMZMSHKRSPQ-UHFFFAOYSA-N
• XLogP: 24.76
• TPSA: 26.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.76
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

The IUPAC name of ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate (CID 144587960) is ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate.

What is the SMILES notation for ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

The canonical SMILES for ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate is CC.CC.CC.CCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCC)s3)c3cc(-c4sc(C(C)(C)C)c5c(F)c(C(=O)OCCCCCCC(F)(F)C(F)(F)F)sc45)sc23)s1.

What is the InChIKey of ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

The InChIKey is QTDRMZMSHKRSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68F6O2S6.3C2H6/c1-11-15-21-33(14-4)29-35-23-25-39(66-35)43-37-31-41(53(5,6)7)68-47(37)42(38-24-22-34(65-38)28-32(13-3)20-12-2)36-30-40(67-46(36)43)48-49-44(51(70-48)54(8,9)10)45(57)50(69-49)52(63)64-27-19-17-16-18-26-55(58,59)56(60,61)62;3*1-2/h22-25,30-33H,11-21,26-29H2,1-10H3;3*1-2H3.

What are the key properties of ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 1169.76 g/mol, XLogP of 24.76, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 144587960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).