2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate

C96H150N4O4S8 — CID 121274370

IUPAC2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)OCC(CCCCCCCC)CCCCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C96H150N4O4S8/c1-9-15-21-27-33-37-39-41-43-47-53-59-65-77-67-73(7)105-83(77)87-97-91-92(109-87)98-88(110-91)84-78(66-60-54-48-44-42-40-38-34-28-22-16-10-2)69-81(107-84)82-70-80(96(102)104-72-76(62-56-50-32-26-20-14-6)64-58-52-46-36-30-24-18-12-4)86(108-82)90-100-94-93(112-90)99-89(111-94)85-79(68-74(8)106-85)95(101)103-71-75(61-55-49-31-25-19-13-5)63-57-51-45-35-29-23-17-11-3/h67-70,75-76H,9-66,71-72H2,1-8H3
InChIKeyOUOULMIWAOPRIC-UHFFFAOYSA-N
MW1680.82 g/mol
LogP35.61
Rot. Bonds69

About 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate

2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate (PubChem CID 121274370) has the molecular formula C96H150N4O4S8 and a molecular weight of 1680.82 g/mol. Its IUPAC name is 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
PubChem CID121274370
Molecular FormulaC96H150N4O4S8
Molecular Weight1680.82 g/mol
Exact Mass1678.94
IUPAC Name2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)OCC(CCCCCCCC)CCCCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C96H150N4O4S8/c1-9-15-21-27-33-37-39-41-43-47-53-59-65-77-67-73(7)105-83(77)87-97-91-92(109-87)98-88(110-91)84-78(66-60-54-48-44-42-40-38-34-28-22-16-10-2)69-81(107-84)82-70-80(96(102)104-72-76(62-56-50-32-26-20-14-6)64-58-52-46-36-30-24-18-12-4)86(108-82)90-100-94-93(112-90)99-89(111-94)85-79(68-74(8)106-85)95(101)103-71-75(61-55-49-31-25-19-13-5)63-57-51-45-35-29-23-17-11-3/h67-70,75-76H,9-66,71-72H2,1-8H3
InChIKeyOUOULMIWAOPRIC-UHFFFAOYSA-N
XLogP35.61
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds69
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.82
LogP ≤ 535.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
The IUPAC name of 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate (CID 121274370) is 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate.
What is the SMILES notation for 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
The canonical SMILES for 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate is CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)OCC(CCCCCCCC)CCCCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
The InChIKey is OUOULMIWAOPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H150N4O4S8/c1-9-15-21-27-33-37-39-41-43-47-53-59-65-77-67-73(7)105-83(77)87-97-91-92(109-87)98-88(110-91)84-78(66-60-54-48-44-42-40-38-34-28-22-16-10-2)69-81(107-84)82-70-80(96(102)104-72-76(62-56-50-32-26-20-14-6)64-58-52-46-36-30-24-18-12-4)86(108-82)90-100-94-93(112-90)99-89(111-94)85-79(68-74(8)106-85)95(101)103-71-75(61-55-49-31-25-19-13-5)63-57-51-45-35-29-23-17-11-3/h67-70,75-76H,9-66,71-72H2,1-8H3.
What are the key properties of 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate has a molecular weight of 1680.82 g/mol, XLogP of 35.61, 69 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(2-octyldodecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 121274370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).