ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C82H126N2O4S6 — CID 90145291

IUPACditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1c2cc(-c3cc(CCCCCCCCCCCCCC)c(-c4nc5sc(-c6sc(C)cc6CCCCCCCCCCCCCC)nc5s4)s3)sc2c(C(=O)OCCCCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C82H126N2O4S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-65-59-63(5)89-73(65)77-83-79-80(93-77)84-78(94-79)74-66(56-52-48-44-40-36-32-28-24-20-16-12-8-2)61-69(91-74)70-62-68-72(82(86)88-58-54-50-46-42-38-34-30-26-22-18-14-10-4)75-67(60-64(6)90-75)71(76(68)92-70)81(85)87-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h59-62H,7-58H2,1-6H3
InChIKeyMVLGFBSBSJVEMK-UHFFFAOYSA-N
MW1396.32 g/mol
LogP30.13
Rot. Bonds57

About ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 90145291) has the molecular formula C82H126N2O4S6 and a molecular weight of 1396.32 g/mol. Its IUPAC name is ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

Compound Nameditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
PubChem CID90145291
Molecular FormulaC82H126N2O4S6
Molecular Weight1396.32 g/mol
Exact Mass1394.80
IUPAC Nameditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1c2cc(-c3cc(CCCCCCCCCCCCCC)c(-c4nc5sc(-c6sc(C)cc6CCCCCCCCCCCCCC)nc5s4)s3)sc2c(C(=O)OCCCCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C82H126N2O4S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-65-59-63(5)89-73(65)77-83-79-80(93-77)84-78(94-79)74-66(56-52-48-44-40-36-32-28-24-20-16-12-8-2)61-69(91-74)70-62-68-72(82(86)88-58-54-50-46-42-38-34-30-26-22-18-14-10-4)75-67(60-64(6)90-75)71(76(68)92-70)81(85)87-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h59-62H,7-58H2,1-6H3
InChIKeyMVLGFBSBSJVEMK-UHFFFAOYSA-N
XLogP30.13
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds57
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.32
LogP ≤ 530.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The IUPAC name of ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 90145291) is ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.
What is the SMILES notation for ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The canonical SMILES for ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1c2cc(-c3cc(CCCCCCCCCCCCCC)c(-c4nc5sc(-c6sc(C)cc6CCCCCCCCCCCCCC)nc5s4)s3)sc2c(C(=O)OCCCCCCCCCCCCCC)c2cc(C)sc12.
What is the InChIKey of ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The InChIKey is MVLGFBSBSJVEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H126N2O4S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-65-59-63(5)89-73(65)77-83-79-80(93-77)84-78(94-79)74-66(56-52-48-44-40-36-32-28-24-20-16-12-8-2)61-69(91-74)70-62-68-72(82(86)88-58-54-50-46-42-38-34-30-26-22-18-14-10-4)75-67(60-64(6)90-75)71(76(68)92-70)81(85)87-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h59-62H,7-58H2,1-6H3.
What are the key properties of ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 1396.32 g/mol, XLogP of 30.13, 57 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl 6-methyl-2-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 90145291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).