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

C40H56F2S4Sn2 — CID 138112137

IUPAC[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)cc1F
InChIInChI=1S/C34H38F2S4.6CH3.2Sn/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2;;;;;;;;/h13-14,19-22H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyJAEGDDGOGVSXLM-UHFFFAOYSA-N
MW940.57 g/mol
LogP14.46
Rot. Bonds16

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

[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 138112137) has the molecular formula C40H56F2S4Sn2 and a molecular weight of 940.57 g/mol. Its IUPAC name is [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID138112137
Molecular FormulaC40H56F2S4Sn2
Molecular Weight940.57 g/mol
Exact Mass942.13
IUPAC Name[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)cc1F
InChIInChI=1S/C34H38F2S4.6CH3.2Sn/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2;;;;;;;;/h13-14,19-22H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyJAEGDDGOGVSXLM-UHFFFAOYSA-N
XLogP14.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.57
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
3,10,14,21-Tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
CID 10689358
[4,8-Bis[5-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis(trimethylstannane)
CID 133083198
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
1,1'-(4,8-Bis(4-(2-ethylhexyl)-3,5-difluorophenyl)benzo(1,2-b:4,5-b')dithiophene-2,6-diyl)bis(1,1,1-trimethylstannane)
CID 139594103
[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
13,14,15,16-Tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
CID 86038081

Frequently Asked Questions

What is the IUPAC name of [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 138112137) is [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCC(CC)Cc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)cc1F.
What is the InChIKey of [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is JAEGDDGOGVSXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2S4.6CH3.2Sn/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2;;;;;;;;/h13-14,19-22H,5-12,17-18H2,1-4H3;6*1H3;;.
What are the key properties of [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 940.57 g/mol, XLogP of 14.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 138112137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).