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

C166H252N8O10S16 — CID 157228822

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

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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (PubChem CID 157228822) has the molecular formula C166H252N8O10S16 and a molecular weight of 3032.96 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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: 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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
• PubChem CID: 157228822
• Molecular Formula: C166H252N8O10S16
• Molecular Weight: 3032.96 g/mol
• Exact Mass: 3029.50
• IUPAC Name: 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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)c1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(OCC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7OCC(CCCC)CCCCCC)nc6s5)s4)cc3C(=O)OCC(CCCCCC)CCCCCCCC)nc2s1.CCCCCCCCC(CCCCCC)COc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(OCC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7OCC(CCCC)CCCCCC)nc6s5)s4)cc3OCC(CCCCCC)CCCCCCCC)nc2s1
• InChI: InChI=1S/C84H126N4O6S8.C82H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-93-83(89)65-51-59(9)95-71(65)75-85-79-80(99-75)86-76(100-79)72-66(84(90)94-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)53-69(97-72)70-54-68(92-56-62(44-26-18-8)46-38-30-22-14-4)74(98-70)78-88-82-81(102-78)87-77(101-82)73-67(52-60(10)96-73)91-55-61(43-25-17-7)45-37-29-21-13-3;1-11-19-27-33-35-41-49-63(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;51-54,61-64H,11-50,55-58H2,1-10H3
• InChIKey: ATWHDWNOBXRINS-UHFFFAOYSA-N
• XLogP: 61.08
• TPSA: 211.10 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 114
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3032.96
LogP ≤ 5	61.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (CID 157228822) 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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.

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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is CCCCCCCCC(CCCCCC)COC(=O)c1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(OCC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7OCC(CCCC)CCCCCC)nc6s5)s4)cc3C(=O)OCC(CCCCCC)CCCCCCCC)nc2s1.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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

The InChIKey is ATWHDWNOBXRINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126N4O6S8.C82H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-93-83(89)65-51-59(9)95-71(65)75-85-79-80(99-75)86-76(100-79)72-66(84(90)94-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)53-69(97-72)70-54-68(92-56-62(44-26-18-8)46-38-30-22-14-4)74(98-70)78-88-82-81(102-78)87-77(101-82)73-67(52-60(10)96-73)91-55-61(43-25-17-7)45-37-29-21-13-3;1-11-19-27-33-35-41-49-63(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;51-54,61-64H,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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate has a molecular weight of 3032.96 g/mol, XLogP of 61.08, 114 rotatable bonds, 0 hydrogen bond donors, and 34 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;2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 157228822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).