2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene

C36H52O8S — CID 118298825

IUPAC2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene
SMILESCOCCOCc1c(-c2c(OC)cc(C(C)(C)C)cc2OC)sc(-c2c(OC)cc(C(C)(C)C)cc2OC)c1COCCOC
InChIInChI=1S/C36H52O8S/c1-35(2,3)23-17-27(39-9)31(28(18-23)40-10)33-25(21-43-15-13-37-7)26(22-44-16-14-38-8)34(45-33)32-29(41-11)19-24(36(4,5)6)20-30(32)42-12/h17-20H,13-16,21-22H2,1-12H3
InChIKeyQWIZYQXTBHMWPJ-UHFFFAOYSA-N
MW644.87 g/mol
LogP8.04
Rot. Bonds16

About 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene

2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene (PubChem CID 118298825) has the molecular formula C36H52O8S and a molecular weight of 644.87 g/mol. Its IUPAC name is 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene.

Molecular Properties

Compound Name2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene
PubChem CID118298825
Molecular FormulaC36H52O8S
Molecular Weight644.87 g/mol
Exact Mass644.34
IUPAC Name2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene
SMILESCOCCOCc1c(-c2c(OC)cc(C(C)(C)C)cc2OC)sc(-c2c(OC)cc(C(C)(C)C)cc2OC)c1COCCOC
InChIInChI=1S/C36H52O8S/c1-35(2,3)23-17-27(39-9)31(28(18-23)40-10)33-25(21-43-15-13-37-7)26(22-44-16-14-38-8)34(45-33)32-29(41-11)19-24(36(4,5)6)20-30(32)42-12/h17-20H,13-16,21-22H2,1-12H3
InChIKeyQWIZYQXTBHMWPJ-UHFFFAOYSA-N
XLogP8.04
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene?
The IUPAC name of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene (CID 118298825) is 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene.
What is the SMILES notation for 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene?
The canonical SMILES for 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene is COCCOCc1c(-c2c(OC)cc(C(C)(C)C)cc2OC)sc(-c2c(OC)cc(C(C)(C)C)cc2OC)c1COCCOC.
What is the InChIKey of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene?
The InChIKey is QWIZYQXTBHMWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O8S/c1-35(2,3)23-17-27(39-9)31(28(18-23)40-10)33-25(21-43-15-13-37-7)26(22-44-16-14-38-8)34(45-33)32-29(41-11)19-24(36(4,5)6)20-30(32)42-12/h17-20H,13-16,21-22H2,1-12H3.
What are the key properties of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene?
2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene has a molecular weight of 644.87 g/mol, XLogP of 8.04, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene is sourced from PubChem (CID 118298825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).