decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate

C51H64O2S6 — CID 118258936

IUPACdecyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cc2c(C(C)(C)C)sc(-c3cc4c(-c5cccs5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1
InChIInChI=1S/C51H64O2S6/c1-10-13-15-16-17-18-19-20-26-53-49(52)40-30-36-46(57-40)47(59-48(36)51(7,8)9)39-29-34-42(37-23-21-27-54-37)45-35(31-41(58-45)50(4,5)6)43(44(34)56-39)38-25-24-33(55-38)28-32(12-3)22-14-11-2/h21,23-25,27,29-32H,10-20,22,26,28H2,1-9H3
InChIKeyQOVNYJQCICRBMB-UHFFFAOYSA-N
MW901.47 g/mol
LogP19.17
Rot. Bonds19

About decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate

decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 118258936) has the molecular formula C51H64O2S6 and a molecular weight of 901.47 g/mol. Its IUPAC name is decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Namedecyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
PubChem CID118258936
Molecular FormulaC51H64O2S6
Molecular Weight901.47 g/mol
Exact Mass900.32
IUPAC Namedecyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cc2c(C(C)(C)C)sc(-c3cc4c(-c5cccs5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1
InChIInChI=1S/C51H64O2S6/c1-10-13-15-16-17-18-19-20-26-53-49(52)40-30-36-46(57-40)47(59-48(36)51(7,8)9)39-29-34-42(37-23-21-27-54-37)45-35(31-41(58-45)50(4,5)6)43(44(34)56-39)38-25-24-33(55-38)28-32(12-3)22-14-11-2/h21,23-25,27,29-32H,10-20,22,26,28H2,1-9H3
InChIKeyQOVNYJQCICRBMB-UHFFFAOYSA-N
XLogP19.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.47
LogP ≤ 519.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate with MolForge

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Related Compounds

2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate
CID 144588017
ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
CID 144587960
octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
(E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol
CID 144587963
octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118344774
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one
CID 118411280
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
1-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophen-2-yl]decan-1-one
CID 121306039
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 157088641
3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259

Frequently Asked Questions

What is the IUPAC name of decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate (CID 118258936) is decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCOC(=O)c1cc2c(C(C)(C)C)sc(-c3cc4c(-c5cccs5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1.
What is the InChIKey of decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is QOVNYJQCICRBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64O2S6/c1-10-13-15-16-17-18-19-20-26-53-49(52)40-30-36-46(57-40)47(59-48(36)51(7,8)9)39-29-34-42(37-23-21-27-54-37)45-35(31-41(58-45)50(4,5)6)43(44(34)56-39)38-25-24-33(55-38)28-32(12-3)22-14-11-2/h21,23-25,27,29-32H,10-20,22,26,28H2,1-9H3.
What are the key properties of decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 901.47 g/mol, XLogP of 19.17, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 118258936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).