[4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

C44H58S6Sn2 — CID 133083198

IUPAC[4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1cc2sc(-c3c4cc([Sn](C)(C)C)sc4c(-c4cc5sc(CC(CC)CCCC)cc5s4)c4cc([Sn](C)(C)C)sc34)cc2s1
InChIInChI=1S/C38H40S6.6CH3.2Sn/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyOBJGKIDTANNASL-UHFFFAOYSA-N
MW1016.77 g/mol
LogP16.61
Rot. Bonds16

About [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

[4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 133083198) has the molecular formula C44H58S6Sn2 and a molecular weight of 1016.77 g/mol. Its IUPAC name is [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID133083198
Molecular FormulaC44H58S6Sn2
Molecular Weight1016.77 g/mol
Exact Mass1018.09
IUPAC Name[4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1cc2sc(-c3c4cc([Sn](C)(C)C)sc4c(-c4cc5sc(CC(CC)CCCC)cc5s4)c4cc([Sn](C)(C)C)sc34)cc2s1
InChIInChI=1S/C38H40S6.6CH3.2Sn/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyOBJGKIDTANNASL-UHFFFAOYSA-N
XLogP16.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.77
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane with MolForge

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Related Compounds

2,6-Bis(trimethytin)-4,8-bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 138112137
2,6-Bis(trimethytin)-4,8-bis(5-(2-ethylhexyl)-4-chlorothiophen-2-yl)benzo(1,2-b:4,5-b')dithiophene
CID 139035173
1,1'-[4,8-Bis[5-(2-hexyldecyl)-2-thienyl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
CID 87426092
4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b']dithiophene
CID 90187248
4,8-Bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 139594104
4,5-Bis(thiophene-2-yl)thieno[3,2-e]benzo[b]thiophene
CID 10665852
1,1'-[4,8-Bis[5-(dodecylthio)-2-thienyl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
CID 139034053
2,6-Bis(trimethylstannyl)-4,8-bis(5-(tripropylsilyl)thiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 139035997
[2,11-Bis(5-octylthiophen-2-yl)-15-(trimethylstannyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]trimethylstannane
CID 146013205
14,15-Dipropyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaene
CID 11974263
14-Butyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaene
CID 12194158
16,17,26,27-Tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene
CID 134972858

Frequently Asked Questions

What is the IUPAC name of [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 133083198) is [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCC(CC)Cc1cc2sc(-c3c4cc([Sn](C)(C)C)sc4c(-c4cc5sc(CC(CC)CCCC)cc5s4)c4cc([Sn](C)(C)C)sc34)cc2s1.
What is the InChIKey of [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is OBJGKIDTANNASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40S6.6CH3.2Sn/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;.
What are the key properties of [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 1016.77 g/mol, XLogP of 16.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 133083198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).