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

C84H126N4O6S8 — CID 121274378

IUPAC2-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
SMILESCCCCCCCCC(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
InChIInChI=1S/C84H126N4O6S8/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/h51-54,61-64H,11-50,55-58H2,1-10H3
InChIKeyMCGZEAPAYFEOCD-UHFFFAOYSA-N
MW1544.49 g/mol
LogP30.32
Rot. Bonds57

About 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

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 121274378) has the molecular formula C84H126N4O6S8 and a molecular weight of 1544.49 g/mol. Its IUPAC name is 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 Name2-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 CID121274378
Molecular FormulaC84H126N4O6S8
Molecular Weight1544.49 g/mol
Exact Mass1542.74
IUPAC Name2-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
SMILESCCCCCCCCC(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
InChIInChI=1S/C84H126N4O6S8/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/h51-54,61-64H,11-50,55-58H2,1-10H3
InChIKeyMCGZEAPAYFEOCD-UHFFFAOYSA-N
XLogP30.32
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds57
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.49
LogP ≤ 530.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 121274378) is 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 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 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.
What is the InChIKey of 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 MCGZEAPAYFEOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126N4O6S8/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/h51-54,61-64H,11-50,55-58H2,1-10H3.
What are the key properties of 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?
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 1544.49 g/mol, XLogP of 30.32, 57 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 121274378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).