6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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

C80H63BrF2O4S12 — CID 118314866

IUPAC6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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
SMILESCCCCCCCCOC(=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)OCCCCCCBr)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F
InChIInChI=1S/C80H63BrF2O4S12/c1-6-7-8-9-11-20-35-86-80(85)78-66(83)64-72(97-74(76(64)99-78)58-40-49-60(52-31-27-42(3)89-52)68-47(37-55(92-68)45-22-15-13-16-23-45)59(70(49)95-58)51-30-26-41(2)88-51)56-38-48-61(53-32-28-43(4)90-53)71-50(62(69(48)93-56)54-33-29-44(5)91-54)39-57(94-71)73-75-63(67(96-73)46-24-17-14-18-25-46)65(82)77(98-75)79(84)87-36-21-12-10-19-34-81/h13-18,22-33,37-40H,6-12,19-21,34-36H2,1-5H3
InChIKeyJEKHIKBIQVRYCW-UHFFFAOYSA-N
MW1591.08 g/mol
LogP30.49
Rot. Bonds24

About 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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

6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 118314866) has the molecular formula C80H63BrF2O4S12 and a molecular weight of 1591.08 g/mol. Its IUPAC name is 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 Name6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 CID118314866
Molecular FormulaC80H63BrF2O4S12
Molecular Weight1591.08 g/mol
Exact Mass1588.05
IUPAC Name6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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
SMILESCCCCCCCCOC(=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)OCCCCCCBr)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F
InChIInChI=1S/C80H63BrF2O4S12/c1-6-7-8-9-11-20-35-86-80(85)78-66(83)64-72(97-74(76(64)99-78)58-40-49-60(52-31-27-42(3)89-52)68-47(37-55(92-68)45-22-15-13-16-23-45)59(70(49)95-58)51-30-26-41(2)88-51)56-38-48-61(53-32-28-43(4)90-53)71-50(62(69(48)93-56)54-33-29-44(5)91-54)39-57(94-71)73-75-63(67(96-73)46-24-17-14-18-25-46)65(82)77(98-75)79(84)87-36-21-12-10-19-34-81/h13-18,22-33,37-40H,6-12,19-21,34-36H2,1-5H3
InChIKeyJEKHIKBIQVRYCW-UHFFFAOYSA-N
XLogP30.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.08
LogP ≤ 530.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 118314866) is 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 CCCCCCCCOC(=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)OCCCCCCBr)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F.
What is the InChIKey of 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 JEKHIKBIQVRYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H63BrF2O4S12/c1-6-7-8-9-11-20-35-86-80(85)78-66(83)64-72(97-74(76(64)99-78)58-40-49-60(52-31-27-42(3)89-52)68-47(37-55(92-68)45-22-15-13-16-23-45)59(70(49)95-58)51-30-26-41(2)88-51)56-38-48-61(53-32-28-43(4)90-53)71-50(62(69(48)93-56)54-33-29-44(5)91-54)39-57(94-71)73-75-63(67(96-73)46-24-17-14-18-25-46)65(82)77(98-75)79(84)87-36-21-12-10-19-34-81/h13-18,22-33,37-40H,6-12,19-21,34-36H2,1-5H3.
What are the key properties of 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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?
6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 1591.08 g/mol, XLogP of 30.49, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[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 118314866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).