[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)

C200H240Br2F2O4P4PdS12Sn — CID 161080112

IUPAC[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)
SMILESCCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1F.CCCCCCc1sc(-c2c3cc(-c4sc(C)c5c(F)c(C(=O)OCC(CC)CCCC)sc45)sc3c(-c3cc(CC(CC)CCCC)c(CCCCCC)s3)c3cc(C)sc23)cc1CC(CC)CCCC.CCCCCCc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(CC(CC)CCCC)c(CCCCCC)s3)c3cc(C)sc23)cc1CC(CC)CCCC.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C63H87FO2S6.C47H67S4.4C18H15P.C15H17Br2FO2S2.3CH3.Pd.Sn/c1-11-19-24-26-31-49-45(34-42(16-6)28-21-13-3)36-51(69-49)55-47-33-40(9)67-58(47)56(52-37-46(35-43(17-7)29-22-14-4)50(70-52)32-27-25-20-12-2)48-38-53(71-59(48)55)60-61-54(41(10)68-60)57(64)62(72-61)63(65)66-39-44(18-8)30-23-15-5;1-8-14-18-20-24-40-36(29-34(12-5)22-16-10-3)31-42(50-40)44-38-26-27-48-46(38)45(39-28-33(7)49-47(39)44)43-32-37(30-35(13-6)23-17-11-4)41(51-43)25-21-19-15-9-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-6-8(4-2)7-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16;;;;;/h33,36-38,42-44H,11-32,34-35,39H2,1-10H3;26,28,31-32,34-35H,8-25,29-30H2,1-7H3;4*1-15H;8H,3-7H2,1-2H3;3*1H3;;
InChIKeyUFUMHZCUTFCUMN-UHFFFAOYSA-N
MW3639.75 g/mol
LogP62.38
Rot. Bonds76

About [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)

[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane) (PubChem CID 161080112) has the molecular formula C200H240Br2F2O4P4PdS12Sn and a molecular weight of 3639.75 g/mol. Its IUPAC name is [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)
PubChem CID161080112
Molecular FormulaC200H240Br2F2O4P4PdS12Sn
Molecular Weight3639.75 g/mol
Exact Mass3635.06
IUPAC Name[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)
SMILESCCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1F.CCCCCCc1sc(-c2c3cc(-c4sc(C)c5c(F)c(C(=O)OCC(CC)CCCC)sc45)sc3c(-c3cc(CC(CC)CCCC)c(CCCCCC)s3)c3cc(C)sc23)cc1CC(CC)CCCC.CCCCCCc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(CC(CC)CCCC)c(CCCCCC)s3)c3cc(C)sc23)cc1CC(CC)CCCC.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C63H87FO2S6.C47H67S4.4C18H15P.C15H17Br2FO2S2.3CH3.Pd.Sn/c1-11-19-24-26-31-49-45(34-42(16-6)28-21-13-3)36-51(69-49)55-47-33-40(9)67-58(47)56(52-37-46(35-43(17-7)29-22-14-4)50(70-52)32-27-25-20-12-2)48-38-53(71-59(48)55)60-61-54(41(10)68-60)57(64)62(72-61)63(65)66-39-44(18-8)30-23-15-5;1-8-14-18-20-24-40-36(29-34(12-5)22-16-10-3)31-42(50-40)44-38-26-27-48-46(38)45(39-28-33(7)49-47(39)44)43-32-37(30-35(13-6)23-17-11-4)41(51-43)25-21-19-15-9-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-6-8(4-2)7-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16;;;;;/h33,36-38,42-44H,11-32,34-35,39H2,1-10H3;26,28,31-32,34-35H,8-25,29-30H2,1-7H3;4*1-15H;8H,3-7H2,1-2H3;3*1H3;;
InChIKeyUFUMHZCUTFCUMN-UHFFFAOYSA-N
XLogP62.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds76
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003639.75
LogP ≤ 562.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

CID 159883501
CID 159883501
CID 158329685
CID 158329685
CID 171991423
CID 171991423
octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
CID 161442565
CID 161442565
octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118344774
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 157088641
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane;octyl 5-[2-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate;octyl 5-[2,6-dibromo-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
CID 157141149
1-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophen-2-yl]decan-1-one
CID 121306039
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate
CID 122400057
heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 171370447

Frequently Asked Questions

What is the IUPAC name of [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane) (CID 161080112) is [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane) is CCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1F.CCCCCCc1sc(-c2c3cc(-c4sc(C)c5c(F)c(C(=O)OCC(CC)CCCC)sc45)sc3c(-c3cc(CC(CC)CCCC)c(CCCCCC)s3)c3cc(C)sc23)cc1CC(CC)CCCC.CCCCCCc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(CC(CC)CCCC)c(CCCCCC)s3)c3cc(C)sc23)cc1CC(CC)CCCC.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is UFUMHZCUTFCUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H87FO2S6.C47H67S4.4C18H15P.C15H17Br2FO2S2.3CH3.Pd.Sn/c1-11-19-24-26-31-49-45(34-42(16-6)28-21-13-3)36-51(69-49)55-47-33-40(9)67-58(47)56(52-37-46(35-43(17-7)29-22-14-4)50(70-52)32-27-25-20-12-2)48-38-53(71-59(48)55)60-61-54(41(10)68-60)57(64)62(72-61)63(65)66-39-44(18-8)30-23-15-5;1-8-14-18-20-24-40-36(29-34(12-5)22-16-10-3)31-42(50-40)44-38-26-27-48-46(38)45(39-28-33(7)49-47(39)44)43-32-37(30-35(13-6)23-17-11-4)41(51-43)25-21-19-15-9-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-6-8(4-2)7-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16;;;;;/h33,36-38,42-44H,11-32,34-35,39H2,1-10H3;26,28,31-32,34-35H,8-25,29-30H2,1-7H3;4*1-15H;8H,3-7H2,1-2H3;3*1H3;;.
What are the key properties of [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3639.75 g/mol, XLogP of 62.38, 76 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161080112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).