1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

C136H196Br2F8N4O4S8Sn2 — CID 158675492

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCCCCC(F)(F)c1c2cc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(C)s6)=C5C(=O)N4CC(CC)CCCC)s3)sc2c(C(F)(F)CCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCC(F)(F)c1c2cc([Sn](C)(C)C)sc2c(C(F)(F)CCCCCCCCCCC)c2cc([Sn](C)(C)C)sc12
InChIInChI=1S/C66H92F4N2O2S4.C34H48F4S2.C30H38Br2N2O2S2.6CH3.2Sn/c1-9-15-19-21-23-25-27-29-31-39-65(67,68)57-49-41-46(8)76-61(49)58(66(69,70)40-32-30-28-26-24-22-20-16-10-2)50-42-54(78-62(50)57)51-37-38-53(77-51)60-56-55(63(73)72(60)44-48(14-6)34-18-12-4)59(52-36-35-45(7)75-52)71(64(56)74)43-47(13-5)33-17-11-3;1-3-5-7-9-11-13-15-17-19-23-33(35,36)29-27-21-25-40-32(27)30(28-22-26-39-31(28)29)34(37,38)24-20-18-16-14-12-10-8-6-4-2;1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2;;;;;;;;/h35-38,41-42,47-48H,9-34,39-40,43-44H2,1-8H3;21-22H,3-20,23-24H2,1-2H3;13-16,19-20H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyIELRFDSGVVAKMW-UHFFFAOYSA-N
MW2756.84 g/mol
LogP47.59
Rot. Bonds75

About 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 158675492) has the molecular formula C136H196Br2F8N4O4S8Sn2 and a molecular weight of 2756.84 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID158675492
Molecular FormulaC136H196Br2F8N4O4S8Sn2
Molecular Weight2756.84 g/mol
Exact Mass2754.93
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCCCCC(F)(F)c1c2cc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(C)s6)=C5C(=O)N4CC(CC)CCCC)s3)sc2c(C(F)(F)CCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCC(F)(F)c1c2cc([Sn](C)(C)C)sc2c(C(F)(F)CCCCCCCCCCC)c2cc([Sn](C)(C)C)sc12
InChIInChI=1S/C66H92F4N2O2S4.C34H48F4S2.C30H38Br2N2O2S2.6CH3.2Sn/c1-9-15-19-21-23-25-27-29-31-39-65(67,68)57-49-41-46(8)76-61(49)58(66(69,70)40-32-30-28-26-24-22-20-16-10-2)50-42-54(78-62(50)57)51-37-38-53(77-51)60-56-55(63(73)72(60)44-48(14-6)34-18-12-4)59(52-36-35-45(7)75-52)71(64(56)74)43-47(13-5)33-17-11-3;1-3-5-7-9-11-13-15-17-19-23-33(35,36)29-27-21-25-40-32(27)30(28-22-26-39-31(28)29)34(37,38)24-20-18-16-14-12-10-8-6-4-2;1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2;;;;;;;;/h35-38,41-42,47-48H,9-34,39-40,43-44H2,1-8H3;21-22H,3-20,23-24H2,1-2H3;13-16,19-20H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyIELRFDSGVVAKMW-UHFFFAOYSA-N
XLogP47.59
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds75
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002756.84
LogP ≤ 547.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane with MolForge

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Related Compounds

2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
CID 160607927
CID 160607927
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108
1,3-bis(5-bromothiophen-2-yl)-5-(2-methylpropyl)thieno[3,4-c]pyrrole-4,6-dione;1,3-bis(5-bromothiophen-2-yl)-5-methylthieno[3,4-c]pyrrole-4,6-dione;[4,8-bis[5-(2-methylpropyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane;3-[5-[6-[5-[5-methyl-3-[5-[6-methyl-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-methylpropyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 160899200
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611
5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile
CID 146360758
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162679006
1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 161292579

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 158675492) is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCC(CC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCCCCC(F)(F)c1c2cc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(C)s6)=C5C(=O)N4CC(CC)CCCC)s3)sc2c(C(F)(F)CCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCC(F)(F)c1c2cc([Sn](C)(C)C)sc2c(C(F)(F)CCCCCCCCCCC)c2cc([Sn](C)(C)C)sc12.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is IELRFDSGVVAKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H92F4N2O2S4.C34H48F4S2.C30H38Br2N2O2S2.6CH3.2Sn/c1-9-15-19-21-23-25-27-29-31-39-65(67,68)57-49-41-46(8)76-61(49)58(66(69,70)40-32-30-28-26-24-22-20-16-10-2)50-42-54(78-62(50)57)51-37-38-53(77-51)60-56-55(63(73)72(60)44-48(14-6)34-18-12-4)59(52-36-35-45(7)75-52)71(64(56)74)43-47(13-5)33-17-11-3;1-3-5-7-9-11-13-15-17-19-23-33(35,36)29-27-21-25-40-32(27)30(28-22-26-39-31(28)29)34(37,38)24-20-18-16-14-12-10-8-6-4-2;1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2;;;;;;;;/h35-38,41-42,47-48H,9-34,39-40,43-44H2,1-8H3;21-22H,3-20,23-24H2,1-2H3;13-16,19-20H,5-12,17-18H2,1-4H3;6*1H3;;.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 2756.84 g/mol, XLogP of 47.59, 75 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 158675492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).