didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C65H90N2O5S6 — CID 90145299

IUPACdidodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCCC(=O)c1cc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C)nc2s1
InChIInChI=1S/C65H90N2O5S6/c1-7-10-13-16-19-22-25-26-29-32-35-38-51(68)48-43-52(76-59(48)61-67-63-62(78-61)66-60(77-63)56-45(4)41-46(5)73-56)53-44-50-55(65(70)72-40-37-34-31-28-24-21-18-15-12-9-3)57-49(42-47(6)74-57)54(58(50)75-53)64(69)71-39-36-33-30-27-23-20-17-14-11-8-2/h41-44H,7-40H2,1-6H3
InChIKeyUUOLNSNNPNBJSM-UHFFFAOYSA-N
MW1171.85 g/mol
LogP23.27
Rot. Bonds40

About didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 90145299) has the molecular formula C65H90N2O5S6 and a molecular weight of 1171.85 g/mol. Its IUPAC name is didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

Compound Namedidodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
PubChem CID90145299
Molecular FormulaC65H90N2O5S6
Molecular Weight1171.85 g/mol
Exact Mass1170.52
IUPAC Namedidodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCCC(=O)c1cc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C)nc2s1
InChIInChI=1S/C65H90N2O5S6/c1-7-10-13-16-19-22-25-26-29-32-35-38-51(68)48-43-52(76-59(48)61-67-63-62(78-61)66-60(77-63)56-45(4)41-46(5)73-56)53-44-50-55(65(70)72-40-37-34-31-28-24-21-18-15-12-9-3)57-49(42-47(6)74-57)54(58(50)75-53)64(69)71-39-36-33-30-27-23-20-17-14-11-8-2/h41-44H,7-40H2,1-6H3
InChIKeyUUOLNSNNPNBJSM-UHFFFAOYSA-N
XLogP23.27
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.85
LogP ≤ 523.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The IUPAC name of didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 90145299) is didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.
What is the SMILES notation for didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The canonical SMILES for didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCCCCCCCCCCC(=O)c1cc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C)nc2s1.
What is the InChIKey of didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The InChIKey is UUOLNSNNPNBJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H90N2O5S6/c1-7-10-13-16-19-22-25-26-29-32-35-38-51(68)48-43-52(76-59(48)61-67-63-62(78-61)66-60(77-63)56-45(4)41-46(5)73-56)53-44-50-55(65(70)72-40-37-34-31-28-24-21-18-15-12-9-3)57-49(42-47(6)74-57)54(58(50)75-53)64(69)71-39-36-33-30-27-23-20-17-14-11-8-2/h41-44H,7-40H2,1-6H3.
What are the key properties of didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 1171.85 g/mol, XLogP of 23.27, 40 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecanoylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 90145299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).