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

C84H98N4S12Sn — CID 158527006

IUPAC2,6-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
SMILESCCCCC(CC)Cc1ccc(-c2nc3c(-c4ccc([Sn](C)(C)C)s4)c4sc(-c5ccc(CC(CC)CCCC)s5)nc4c(-c4ccc(C)s4)c3s2)s1.CCCCC(CC)Cc1ccc(-c2nc3c(-c4cccs4)c4sc(-c5ccc(CC(CC)CCCC)s5)nc4c(-c4cccs4)c3s2)s1
InChIInChI=1S/C41H45N2S6.C40H44N2S6.3CH3.Sn/c1-6-10-13-26(8-3)23-28-17-20-32(46-28)40-42-36-34(30-15-12-22-44-30)38-37(35(39(36)49-40)31-19-16-25(5)45-31)43-41(48-38)33-21-18-29(47-33)24-27(9-4)14-11-7-2;1-5-9-13-25(7-3)23-27-17-19-31(45-27)39-41-35-33(29-15-11-21-43-29)38-36(34(37(35)47-39)30-16-12-22-44-30)42-40(48-38)32-20-18-28(46-32)24-26(8-4)14-10-6-2;;;;/h12,15-21,26-27H,6-11,13-14,23-24H2,1-5H3;11-12,15-22,25-26H,5-10,13-14,23-24H2,1-4H3;3*1H3;
InChIKeyHMXDGUXJHOHLNM-UHFFFAOYSA-N
MW1667.25 g/mol
LogP31.53
Rot. Bonds33

About 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

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 (PubChem CID 158527006) has the molecular formula C84H98N4S12Sn and a molecular weight of 1667.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID158527006
Molecular FormulaC84H98N4S12Sn
Molecular Weight1667.25 g/mol
Exact Mass1666.35
IUPAC Name2,6-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
SMILESCCCCC(CC)Cc1ccc(-c2nc3c(-c4ccc([Sn](C)(C)C)s4)c4sc(-c5ccc(CC(CC)CCCC)s5)nc4c(-c4ccc(C)s4)c3s2)s1.CCCCC(CC)Cc1ccc(-c2nc3c(-c4cccs4)c4sc(-c5ccc(CC(CC)CCCC)s5)nc4c(-c4cccs4)c3s2)s1
InChIInChI=1S/C41H45N2S6.C40H44N2S6.3CH3.Sn/c1-6-10-13-26(8-3)23-28-17-20-32(46-28)40-42-36-34(30-15-12-22-44-30)38-37(35(39(36)49-40)31-19-16-25(5)45-31)43-41(48-38)33-21-18-29(47-33)24-27(9-4)14-11-7-2;1-5-9-13-25(7-3)23-27-17-19-31(45-27)39-41-35-33(29-15-11-21-43-29)38-36(34(37(35)47-39)30-16-12-22-44-30)42-40(48-38)32-20-18-28(46-32)24-26(8-4)14-10-6-2;;;;/h12,15-21,26-27H,6-11,13-14,23-24H2,1-5H3;11-12,15-22,25-26H,5-10,13-14,23-24H2,1-4H3;3*1H3;
InChIKeyHMXDGUXJHOHLNM-UHFFFAOYSA-N
XLogP31.53
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.25
LogP ≤ 531.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine
CID 126653587
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazole
CID 163678515
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole
CID 163726488
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[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]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 139258318
2-(2-hexyldecyl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 132553170
[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
2,6-dimethyl-4,8-dithiophen-2-yl-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 102344435
5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 137481361
2-[10-(2-ethylhexyl)-6-methylphenanthren-9-yl]thiophene
CID 143404763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)Cc1ccc(-c2nc3c(-c4ccc([Sn](C)(C)C)s4)c4sc(-c5ccc(CC(CC)CCCC)s5)nc4c(-c4ccc(C)s4)c3s2)s1.CCCCC(CC)Cc1ccc(-c2nc3c(-c4cccs4)c4sc(-c5ccc(CC(CC)CCCC)s5)nc4c(-c4cccs4)c3s2)s1.
What is the InChIKey of 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?
The InChIKey is HMXDGUXJHOHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N2S6.C40H44N2S6.3CH3.Sn/c1-6-10-13-26(8-3)23-28-17-20-32(46-28)40-42-36-34(30-15-12-22-44-30)38-37(35(39(36)49-40)31-19-16-25(5)45-31)43-41(48-38)33-21-18-29(47-33)24-27(9-4)14-11-7-2;1-5-9-13-25(7-3)23-27-17-19-31(45-27)39-41-35-33(29-15-11-21-43-29)38-36(34(37(35)47-39)30-16-12-22-44-30)42-40(48-38)32-20-18-28(46-32)24-26(8-4)14-10-6-2;;;;/h12,15-21,26-27H,6-11,13-14,23-24H2,1-5H3;11-12,15-22,25-26H,5-10,13-14,23-24H2,1-4H3;3*1H3;.
What are the key properties of 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?
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 has a molecular weight of 1667.25 g/mol, XLogP of 31.53, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158527006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).