[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane

C40H60S4Sn2 — CID 175982592

IUPAC[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1Cc1c(-c3ccc([Sn](C)(C)C)s3)sc(-c3ccc([Sn](C)(C)C)s3)c1C2
InChIInChI=1S/C34H42S4.6CH3.2Sn/c1-5-9-13-23(7-3)19-31-25-21-27-28(22-26(25)32(37-31)20-24(8-4)14-10-6-2)34(30-16-12-18-36-30)38-33(27)29-15-11-17-35-29;;;;;;;;/h11-12,15-16,23-24H,5-10,13-14,19-22H2,1-4H3;6*1H3;;
InChIKeyBEVMCCAEENLOPO-UHFFFAOYSA-N
MW906.61 g/mol
LogP13.37
Rot. Bonds16

About [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane

[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane (PubChem CID 175982592) has the molecular formula C40H60S4Sn2 and a molecular weight of 906.61 g/mol. Its IUPAC name is [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane.

Molecular Properties

Compound Name[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane
PubChem CID175982592
Molecular FormulaC40H60S4Sn2
Molecular Weight906.61 g/mol
Exact Mass908.16
IUPAC Name[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1Cc1c(-c3ccc([Sn](C)(C)C)s3)sc(-c3ccc([Sn](C)(C)C)s3)c1C2
InChIInChI=1S/C34H42S4.6CH3.2Sn/c1-5-9-13-23(7-3)19-31-25-21-27-28(22-26(25)32(37-31)20-24(8-4)14-10-6-2)34(30-16-12-18-36-30)38-33(27)29-15-11-17-35-29;;;;;;;;/h11-12,15-16,23-24H,5-10,13-14,19-22H2,1-4H3;6*1H3;;
InChIKeyBEVMCCAEENLOPO-UHFFFAOYSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.61
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane with MolForge

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Related Compounds

[5-[9-(2-ethylhexyl)-7-(5-trimethylstannylthiophen-2-yl)carbazol-2-yl]thiophen-2-yl]-trimethylstannane
CID 145188905
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 171055523
5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 172554580
2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-4,8-dithiophen-2-yl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;[5-[2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-trimethylstannane
CID 158527006
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984
1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 175927568
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]
CID 102360238
7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
CID 159536609

Frequently Asked Questions

What is the IUPAC name of [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane?
The IUPAC name of [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane (CID 175982592) is [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane.
What is the SMILES notation for [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane?
The canonical SMILES for [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane is CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1Cc1c(-c3ccc([Sn](C)(C)C)s3)sc(-c3ccc([Sn](C)(C)C)s3)c1C2.
What is the InChIKey of [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane?
The InChIKey is BEVMCCAEENLOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42S4.6CH3.2Sn/c1-5-9-13-23(7-3)19-31-25-21-27-28(22-26(25)32(37-31)20-24(8-4)14-10-6-2)34(30-16-12-18-36-30)38-33(27)29-15-11-17-35-29;;;;;;;;/h11-12,15-16,23-24H,5-10,13-14,19-22H2,1-4H3;6*1H3;;.
What are the key properties of [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane?
[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane has a molecular weight of 906.61 g/mol, XLogP of 13.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane is sourced from PubChem (CID 175982592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).