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

C84H126N4O4S8 — CID 121274375

IUPAC2-hexyldecyl 2-[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-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(CC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CC(CCCC)CCCCCC)nc6s5)s4)cc3C(=O)OCC(CCCCCC)CCCCCCCC)nc2s1
InChIInChI=1S/C84H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-91-83(89)67-52-60(10)94-73(67)77-87-81-82(99-77)88-78(100-81)74-68(84(90)92-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)56-70(96-74)69-55-66(54-62(44-26-18-8)46-38-30-22-14-4)72(95-69)76-86-80-79(98-76)85-75(97-80)71-65(51-59(9)93-71)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
InChIKeyRULQPJIBJAOWDF-UHFFFAOYSA-N
MW1512.49 g/mol
LogP30.64
Rot. Bonds55

About 2-hexyldecyl 2-[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-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-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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (PubChem CID 121274375) has the molecular formula C84H126N4O4S8 and a molecular weight of 1512.49 g/mol. Its IUPAC name is 2-hexyldecyl 2-[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-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-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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
PubChem CID121274375
Molecular FormulaC84H126N4O4S8
Molecular Weight1512.49 g/mol
Exact Mass1510.75
IUPAC Name2-hexyldecyl 2-[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-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(CC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CC(CCCC)CCCCCC)nc6s5)s4)cc3C(=O)OCC(CCCCCC)CCCCCCCC)nc2s1
InChIInChI=1S/C84H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-91-83(89)67-52-60(10)94-73(67)77-87-81-82(99-77)88-78(100-81)74-68(84(90)92-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)56-70(96-74)69-55-66(54-62(44-26-18-8)46-38-30-22-14-4)72(95-69)76-86-80-79(98-76)85-75(97-80)71-65(51-59(9)93-71)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
InChIKeyRULQPJIBJAOWDF-UHFFFAOYSA-N
XLogP30.64
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds55
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001512.49
LogP ≤ 530.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 2-[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-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-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-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-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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (CID 121274375) is 2-hexyldecyl 2-[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-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-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-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-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-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(CC(CCCC)CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CC(CCCC)CCCCCC)nc6s5)s4)cc3C(=O)OCC(CCCCCC)CCCCCCCC)nc2s1.
What is the InChIKey of 2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?
The InChIKey is RULQPJIBJAOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126N4O4S8/c1-11-19-27-33-35-41-49-63(47-39-31-23-15-5)57-91-83(89)67-52-60(10)94-73(67)77-87-81-82(99-77)88-78(100-81)74-68(84(90)92-58-64(48-40-32-24-16-6)50-42-36-34-28-20-12-2)56-70(96-74)69-55-66(54-62(44-26-18-8)46-38-30-22-14-4)72(95-69)76-86-80-79(98-76)85-75(97-80)71-65(51-59(9)93-71)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 2-hexyldecyl 2-[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-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-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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate has a molecular weight of 1512.49 g/mol, XLogP of 30.64, 55 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 2-[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-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 121274375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).