(7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate

C75H42F2O5S12 — CID 118314877

About (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate

(7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 118314877) has the molecular formula C75H42F2O5S12 and a molecular weight of 1445.96 g/mol. Its IUPAC name is (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
• PubChem CID: 118314877
• Molecular Formula: C75H42F2O5S12
• Molecular Weight: 1445.96 g/mol
• Exact Mass: 1443.96
• IUPAC Name: (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9c(c8)CC9=O)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F
• InChI: InChI=1S/C75H42F2O5S12/c1-32-16-22-46(83-32)54-41-28-50(36-12-8-6-9-13-36)87-63(41)55(47-23-17-33(2)84-47)43-31-53(90-65(43)54)69-71-59(61(77)72(93-71)74(79)81-5)67(92-69)51-29-42-56(48-24-18-34(3)85-48)66-44(57(64(42)88-51)49-25-19-35(4)86-49)30-52(89-66)68-70-58(62(91-68)37-14-10-7-11-15-37)60(76)73(94-70)75(80)82-39-20-21-40-38(26-39)27-45(40)78/h6-26,28-31H,27H2,1-5H3
• InChIKey: BULSMTWHTGVMKE-UHFFFAOYSA-N
• XLogP: 26.60
• TPSA: 69.67 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.96
LogP ≤ 5	26.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?

The IUPAC name of (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate (CID 118314877) is (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate.

What is the SMILES notation for (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?

The canonical SMILES for (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate is COC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9c(c8)CC9=O)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F.

What is the InChIKey of (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?

The InChIKey is BULSMTWHTGVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H42F2O5S12/c1-32-16-22-46(83-32)54-41-28-50(36-12-8-6-9-13-36)87-63(41)55(47-23-17-33(2)84-47)43-31-53(90-65(43)54)69-71-59(61(77)72(93-71)74(79)81-5)67(92-69)51-29-42-56(48-24-18-34(3)85-48)66-44(57(64(42)88-51)49-25-19-35(4)86-49)30-52(89-66)68-70-58(62(91-68)37-14-10-7-11-15-37)60(76)73(94-70)75(80)82-39-20-21-40-38(26-39)27-45(40)78/h6-26,28-31H,27H2,1-5H3.

What are the key properties of (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?

(7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 1445.96 g/mol, XLogP of 26.60, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 118314877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).