2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate

C34H52Br2O4S2 — CID 67042476

IUPAC2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1cc(-c2cc(C(=O)OCC(CCCC)CCCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C34H52Br2O4S2/c1-5-9-13-15-19-25(17-11-7-3)23-39-33(37)27-21-29(41-31(27)35)30-22-28(32(36)42-30)34(38)40-24-26(18-12-8-4)20-16-14-10-6-2/h21-22,25-26H,5-20,23-24H2,1-4H3
InChIKeyIMXQNKUGFLUHTP-UHFFFAOYSA-N
MW748.73 g/mol
LogP12.87
Rot. Bonds23

About 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate

2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate (PubChem CID 67042476) has the molecular formula C34H52Br2O4S2 and a molecular weight of 748.73 g/mol. Its IUPAC name is 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
PubChem CID67042476
Molecular FormulaC34H52Br2O4S2
Molecular Weight748.73 g/mol
Exact Mass746.17
IUPAC Name2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1cc(-c2cc(C(=O)OCC(CCCC)CCCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C34H52Br2O4S2/c1-5-9-13-15-19-25(17-11-7-3)23-39-33(37)27-21-29(41-31(27)35)30-22-28(32(36)42-30)34(38)40-24-26(18-12-8-4)20-16-14-10-6-2/h21-22,25-26H,5-20,23-24H2,1-4H3
InChIKeyIMXQNKUGFLUHTP-UHFFFAOYSA-N
XLogP12.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.73
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate with MolForge

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Related Compounds

CID 146012639
CID 146012639
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
2-hexyldecyl 2-ethylbenzoate
CID 139434549
2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate
CID 138983328
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate
CID 145425487
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-butyloctyl acetate
CID 87569476
2-butyloctyl carbamate
CID 22099120
2-butyltridecyl acetate
CID 163783668

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate?
The IUPAC name of 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate (CID 67042476) is 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate.
What is the SMILES notation for 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate?
The canonical SMILES for 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate is CCCCCCC(CCCC)COC(=O)c1cc(-c2cc(C(=O)OCC(CCCC)CCCCCC)c(Br)s2)sc1Br.
What is the InChIKey of 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate?
The InChIKey is IMXQNKUGFLUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52Br2O4S2/c1-5-9-13-15-19-25(17-11-7-3)23-39-33(37)27-21-29(41-31(27)35)30-22-28(32(36)42-30)34(38)40-24-26(18-12-8-4)20-16-14-10-6-2/h21-22,25-26H,5-20,23-24H2,1-4H3.
What are the key properties of 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate?
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate has a molecular weight of 748.73 g/mol, XLogP of 12.87, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 67042476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).