dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate

C30H38O4S2 — CID 67094697

IUPACdimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCc1ccc(-c2cc(C(=O)OC)c(-c3ccc(CCCCCC)s3)cc2C(=O)OC)s1
InChIInChI=1S/C30H38O4S2/c1-5-7-9-11-13-21-15-17-27(35-21)23-19-26(30(32)34-4)24(20-25(23)29(31)33-3)28-18-16-22(36-28)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3
InChIKeyIIZYXDVUOFLRSF-UHFFFAOYSA-N
MW526.76 g/mol
LogP8.96
Rot. Bonds14

About dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate

dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate (PubChem CID 67094697) has the molecular formula C30H38O4S2 and a molecular weight of 526.76 g/mol. Its IUPAC name is dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
PubChem CID67094697
Molecular FormulaC30H38O4S2
Molecular Weight526.76 g/mol
Exact Mass526.22
IUPAC Namedimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCc1ccc(-c2cc(C(=O)OC)c(-c3ccc(CCCCCC)s3)cc2C(=O)OC)s1
InChIInChI=1S/C30H38O4S2/c1-5-7-9-11-13-21-15-17-27(35-21)23-19-26(30(32)34-4)24(20-25(23)29(31)33-3)28-18-16-22(36-28)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3
InChIKeyIIZYXDVUOFLRSF-UHFFFAOYSA-N
XLogP8.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate
CID 70565692
sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide
CID 158408772
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate
CID 89155123
dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 58224320
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
CID 102189823
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2,5-diheptylthiophene
CID 607114

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate (CID 67094697) is dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate is CCCCCCc1ccc(-c2cc(C(=O)OC)c(-c3ccc(CCCCCC)s3)cc2C(=O)OC)s1.
What is the InChIKey of dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
The InChIKey is IIZYXDVUOFLRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4S2/c1-5-7-9-11-13-21-15-17-27(35-21)23-19-26(30(32)34-4)24(20-25(23)29(31)33-3)28-18-16-22(36-28)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3.
What are the key properties of dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate?
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate has a molecular weight of 526.76 g/mol, XLogP of 8.96, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 67094697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).