2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene

C36H52O4S — CID 118298822

IUPAC2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene
SMILESCOCCOCc1c(-c2c(C(C)C)cccc2C(C)C)sc(-c2c(C(C)C)cccc2C(C)C)c1COCCOC
InChIInChI=1S/C36H52O4S/c1-23(2)27-13-11-14-28(24(3)4)33(27)35-31(21-39-19-17-37-9)32(22-40-20-18-38-10)36(41-35)34-29(25(5)6)15-12-16-30(34)26(7)8/h11-16,23-26H,17-22H2,1-10H3
InChIKeyOAQLTAZUKJXHPG-UHFFFAOYSA-N
MW580.88 g/mol
LogP9.90
Rot. Bonds16

About 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene

2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene (PubChem CID 118298822) has the molecular formula C36H52O4S and a molecular weight of 580.88 g/mol. Its IUPAC name is 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene.

Molecular Properties

Compound Name2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene
PubChem CID118298822
Molecular FormulaC36H52O4S
Molecular Weight580.88 g/mol
Exact Mass580.36
IUPAC Name2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene
SMILESCOCCOCc1c(-c2c(C(C)C)cccc2C(C)C)sc(-c2c(C(C)C)cccc2C(C)C)c1COCCOC
InChIInChI=1S/C36H52O4S/c1-23(2)27-13-11-14-28(24(3)4)33(27)35-31(21-39-19-17-37-9)32(22-40-20-18-38-10)36(41-35)34-29(25(5)6)15-12-16-30(34)26(7)8/h11-16,23-26H,17-22H2,1-10H3
InChIKeyOAQLTAZUKJXHPG-UHFFFAOYSA-N
XLogP9.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.88
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(2,6-dimethylphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene
CID 118298810
2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene
CID 118298825
tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)
CID 139108765
barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)
CID 139176486
1-(2-methoxyethoxymethoxy)-2-propan-2-ylbenzene
CID 57457861
2,5-bis(2,6-dimethylphenyl)-3,4-bis(2-methoxyethoxymethyl)thiophene;3,4-bis(2-methoxyethoxymethyl)-2,5-dihydrothiophene-2,5-diide;2-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(yttrium)
CID 160936119
[2,6-di(propan-2-yl)phenyl]methoxymethanol
CID 143066004
5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 118656628
1,3-bis(2-methoxyethoxymethyl)benzene
CID 14086847
N-[[3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62456910
3-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]aniline
CID 104560092
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene?
The IUPAC name of 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene (CID 118298822) is 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene.
What is the SMILES notation for 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene?
The canonical SMILES for 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene is COCCOCc1c(-c2c(C(C)C)cccc2C(C)C)sc(-c2c(C(C)C)cccc2C(C)C)c1COCCOC.
What is the InChIKey of 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene?
The InChIKey is OAQLTAZUKJXHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O4S/c1-23(2)27-13-11-14-28(24(3)4)33(27)35-31(21-39-19-17-37-9)32(22-40-20-18-38-10)36(41-35)34-29(25(5)6)15-12-16-30(34)26(7)8/h11-16,23-26H,17-22H2,1-10H3.
What are the key properties of 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene?
2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene has a molecular weight of 580.88 g/mol, XLogP of 9.90, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene is sourced from PubChem (CID 118298822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).