5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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

C82H126N4O4S8 — CID 121274396

IUPAC5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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(OCC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7OCC(CCCC)CCCCCC)nc6s5)s4)cc3OCC(CCCCCC)CCCCCCCC)nc2s1
InChIInChI=1S/C82H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-88-66-52-60(10)92-72(66)76-84-80-82(96-76)86-78(98-80)74-68(90-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)54-70(94-74)69-53-67(89-56-62(44-26-18-8)46-38-30-22-14-4)73(93-69)77-85-81-79(97-77)83-75(95-81)71-65(51-59(9)91-71)87-55-61(43-25-17-7)45-37-29-21-13-3/h51-54,61-64H,11-50,55-58H2,1-10H3
InChIKeyQNPPPEMQNDIHDV-UHFFFAOYSA-N
MW1488.47 g/mol
LogP30.76
Rot. Bonds57

About 5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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 121274396) has the molecular formula C82H126N4O4S8 and a molecular weight of 1488.47 g/mol. Its IUPAC name is 5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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 CID121274396
Molecular FormulaC82H126N4O4S8
Molecular Weight1488.47 g/mol
Exact Mass1486.75
IUPAC Name5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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(OCC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7OCC(CCCC)CCCCCC)nc6s5)s4)cc3OCC(CCCCCC)CCCCCCCC)nc2s1
InChIInChI=1S/C82H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-88-66-52-60(10)92-72(66)76-84-80-82(96-76)86-78(98-80)74-68(90-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)54-70(94-74)69-53-67(89-56-62(44-26-18-8)46-38-30-22-14-4)73(93-69)77-85-81-79(97-77)83-75(95-81)71-65(51-59(9)91-71)87-55-61(43-25-17-7)45-37-29-21-13-3/h51-54,61-64H,11-50,55-58H2,1-10H3
InChIKeyQNPPPEMQNDIHDV-UHFFFAOYSA-N
XLogP30.76
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds57
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.47
LogP ≤ 530.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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 121274396) is 5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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(OCC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7OCC(CCCC)CCCCCC)nc6s5)s4)cc3OCC(CCCCCC)CCCCCCCC)nc2s1.
What is the InChIKey of 5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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 QNPPPEMQNDIHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-88-66-52-60(10)92-72(66)76-84-80-82(96-76)86-78(98-80)74-68(90-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)54-70(94-74)69-53-67(89-56-62(44-26-18-8)46-38-30-22-14-4)73(93-69)77-85-81-79(97-77)83-75(95-81)71-65(51-59(9)91-71)87-55-61(43-25-17-7)45-37-29-21-13-3/h51-54,61-64H,11-50,55-58H2,1-10H3.
What are the key properties of 5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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 1488.47 g/mol, XLogP of 30.76, 57 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-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 121274396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).