2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate

C88H134N4O4S8 — CID 121274372

IUPAC2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)OCC(CCCCCC)CCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)OCC(CCCCCC)CCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C88H134N4O4S8/c1-9-15-21-27-31-33-35-37-39-41-45-51-57-69-59-65(7)97-75(69)79-89-83-84(101-79)90-80(102-83)76-70(58-52-46-42-40-38-36-34-32-28-22-16-10-2)61-73(99-76)74-62-72(88(94)96-64-68(54-48-26-20-14-6)56-50-44-30-24-18-12-4)78(100-74)82-92-86-85(104-82)91-81(103-86)77-71(60-66(8)98-77)87(93)95-63-67(53-47-25-19-13-5)55-49-43-29-23-17-11-3/h59-62,67-68H,9-58,63-64H2,1-8H3
InChIKeyFIWACHNEJGWQSY-UHFFFAOYSA-N
MW1568.60 g/mol
LogP32.49
Rot. Bonds61

About 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate

2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (PubChem CID 121274372) has the molecular formula C88H134N4O4S8 and a molecular weight of 1568.60 g/mol. Its IUPAC name is 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
PubChem CID121274372
Molecular FormulaC88H134N4O4S8
Molecular Weight1568.60 g/mol
Exact Mass1566.82
IUPAC Name2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)OCC(CCCCCC)CCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)OCC(CCCCCC)CCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C88H134N4O4S8/c1-9-15-21-27-31-33-35-37-39-41-45-51-57-69-59-65(7)97-75(69)79-89-83-84(101-79)90-80(102-83)76-70(58-52-46-42-40-38-36-34-32-28-22-16-10-2)61-73(99-76)74-62-72(88(94)96-64-68(54-48-26-20-14-6)56-50-44-30-24-18-12-4)78(100-74)82-92-86-85(104-82)91-81(103-86)77-71(60-66(8)98-77)87(93)95-63-67(53-47-25-19-13-5)55-49-43-29-23-17-11-3/h59-62,67-68H,9-58,63-64H2,1-8H3
InChIKeyFIWACHNEJGWQSY-UHFFFAOYSA-N
XLogP32.49
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds61
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.60
LogP ≤ 532.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?
The IUPAC name of 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (CID 121274372) is 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?
The canonical SMILES for 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)OCC(CCCCCC)CCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)OCC(CCCCCC)CCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?
The InChIKey is FIWACHNEJGWQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H134N4O4S8/c1-9-15-21-27-31-33-35-37-39-41-45-51-57-69-59-65(7)97-75(69)79-89-83-84(101-79)90-80(102-83)76-70(58-52-46-42-40-38-36-34-32-28-22-16-10-2)61-73(99-76)74-62-72(88(94)96-64-68(54-48-26-20-14-6)56-50-44-30-24-18-12-4)78(100-74)82-92-86-85(104-82)91-81(103-86)77-71(60-66(8)98-77)87(93)95-63-67(53-47-25-19-13-5)55-49-43-29-23-17-11-3/h59-62,67-68H,9-58,63-64H2,1-8H3.
What are the key properties of 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?
2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate has a molecular weight of 1568.60 g/mol, XLogP of 32.49, 61 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 2-[5-[3-(2-hexyldecoxycarbonyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 121274372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).