didodecyl 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

C78H118N2O4S6 — CID 90145303

IUPACdidodecyl 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
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc5c(C(=O)OCCCCCCCCCCCC)c6sc(C)cc6c(C(=O)OCCCCCCCCCCCC)c5s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C78H118N2O4S6/c1-7-11-15-19-23-27-31-33-35-39-43-47-51-61-55-59(5)85-69(61)73-79-75-76(89-73)80-74(90-75)70-62(52-48-44-40-36-34-32-28-24-20-16-12-8-2)57-65(87-70)66-58-64-68(78(82)84-54-50-46-42-38-30-26-22-18-14-10-4)71-63(56-60(6)86-71)67(72(64)88-66)77(81)83-53-49-45-41-37-29-25-21-17-13-9-3/h55-58H,7-54H2,1-6H3
InChIKeySLATVBOOJIONQS-UHFFFAOYSA-N
MW1340.21 g/mol
LogP28.57
Rot. Bonds53

About didodecyl 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

didodecyl 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 90145303) has the molecular formula C78H118N2O4S6 and a molecular weight of 1340.21 g/mol. Its IUPAC name is didodecyl 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 Namedidodecyl 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 CID90145303
Molecular FormulaC78H118N2O4S6
Molecular Weight1340.21 g/mol
Exact Mass1338.74
IUPAC Namedidodecyl 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
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc5c(C(=O)OCCCCCCCCCCCC)c6sc(C)cc6c(C(=O)OCCCCCCCCCCCC)c5s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C78H118N2O4S6/c1-7-11-15-19-23-27-31-33-35-39-43-47-51-61-55-59(5)85-69(61)73-79-75-76(89-73)80-74(90-75)70-62(52-48-44-40-36-34-32-28-24-20-16-12-8-2)57-65(87-70)66-58-64-68(78(82)84-54-50-46-42-38-30-26-22-18-14-10-4)71-63(56-60(6)86-71)67(72(64)88-66)77(81)83-53-49-45-41-37-29-25-21-17-13-9-3/h55-58H,7-54H2,1-6H3
InChIKeySLATVBOOJIONQS-UHFFFAOYSA-N
XLogP28.57
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds53
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.21
LogP ≤ 528.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze didodecyl 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 didodecyl 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 didodecyl 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 90145303) is didodecyl 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 didodecyl 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 didodecyl 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 CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc5c(C(=O)OCCCCCCCCCCCC)c6sc(C)cc6c(C(=O)OCCCCCCCCCCCC)c5s4)cc3CCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of didodecyl 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 SLATVBOOJIONQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H118N2O4S6/c1-7-11-15-19-23-27-31-33-35-39-43-47-51-61-55-59(5)85-69(61)73-79-75-76(89-73)80-74(90-75)70-62(52-48-44-40-36-34-32-28-24-20-16-12-8-2)57-65(87-70)66-58-64-68(78(82)84-54-50-46-42-38-30-26-22-18-14-10-4)71-63(56-60(6)86-71)67(72(64)88-66)77(81)83-53-49-45-41-37-29-25-21-17-13-9-3/h55-58H,7-54H2,1-6H3.
What are the key properties of didodecyl 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?
didodecyl 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 1340.21 g/mol, XLogP of 28.57, 53 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 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 90145303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).