5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C82H126N4O2S8 — CID 121274385

IUPAC5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCC(CCCCCC)COc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(CC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CC(CCCC)CCCCCC)nc6s5)s4)cc3OCC(CCCCCC)CCCCCCCC)nc2s1
InChIInChI=1S/C82H126N4O2S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-87-67-52-60(10)90-73(67)77-85-81-82(95-77)86-78(96-81)74-68(88-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)56-70(92-74)69-55-66(54-62(44-26-18-8)46-38-30-22-14-4)72(91-69)76-84-80-79(94-76)83-75(93-80)71-65(51-59(9)89-71)53-61(43-25-17-7)45-37-29-21-13-3/h51-52,55-56,61-64H,11-50,53-54,57-58H2,1-10H3
InChIKeyPLHDJQANRYEGSF-UHFFFAOYSA-N
MW1456.47 g/mol
LogP31.09
Rot. Bonds55

About 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 121274385) has the molecular formula C82H126N4O2S8 and a molecular weight of 1456.47 g/mol. Its IUPAC name is 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID121274385
Molecular FormulaC82H126N4O2S8
Molecular Weight1456.47 g/mol
Exact Mass1454.76
IUPAC Name5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCC(CCCCCC)COc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(CC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CC(CCCC)CCCCCC)nc6s5)s4)cc3OCC(CCCCCC)CCCCCCCC)nc2s1
InChIInChI=1S/C82H126N4O2S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-87-67-52-60(10)90-73(67)77-85-81-82(95-77)86-78(96-81)74-68(88-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)56-70(92-74)69-55-66(54-62(44-26-18-8)46-38-30-22-14-4)72(91-69)76-84-80-79(94-76)83-75(93-80)71-65(51-59(9)89-71)53-61(43-25-17-7)45-37-29-21-13-3/h51-52,55-56,61-64H,11-50,53-54,57-58H2,1-10H3
InChIKeyPLHDJQANRYEGSF-UHFFFAOYSA-N
XLogP31.09
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.47
LogP ≤ 531.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 121274385) is 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCC(CCCCCC)COc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(CC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CC(CCCC)CCCCCC)nc6s5)s4)cc3OCC(CCCCCC)CCCCCCCC)nc2s1.
What is the InChIKey of 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is PLHDJQANRYEGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H126N4O2S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-87-67-52-60(10)90-73(67)77-85-81-82(95-77)86-78(96-81)74-68(88-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)56-70(92-74)69-55-66(54-62(44-26-18-8)46-38-30-22-14-4)72(91-69)76-84-80-79(94-76)83-75(93-80)71-65(51-59(9)89-71)53-61(43-25-17-7)45-37-29-21-13-3/h51-52,55-56,61-64H,11-50,53-54,57-58H2,1-10H3.
What are the key properties of 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 1456.47 g/mol, XLogP of 31.09, 55 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-butyloctyl)-5-[2-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 121274385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).