3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene

C34H50O2S2 — CID 123954755

IUPAC3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
SMILESCC(C)CCCC(C)CCOc1cc(-c2ccsc2)c(-c2ccsc2)cc1OCCC(C)CCCC(C)C
InChIInChI=1S/C34H50O2S2/c1-25(2)9-7-11-27(5)13-17-35-33-21-31(29-15-19-37-23-29)32(30-16-20-38-24-30)22-34(33)36-18-14-28(6)12-8-10-26(3)4/h15-16,19-28H,7-14,17-18H2,1-6H3
InChIKeyWUQDSJZCEMWXQM-UHFFFAOYSA-N
MW554.91 g/mol
LogP11.61
Rot. Bonds18

About 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene

3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene (PubChem CID 123954755) has the molecular formula C34H50O2S2 and a molecular weight of 554.91 g/mol. Its IUPAC name is 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene.

Molecular Properties

Compound Name3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
PubChem CID123954755
Molecular FormulaC34H50O2S2
Molecular Weight554.91 g/mol
Exact Mass554.33
IUPAC Name3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
SMILESCC(C)CCCC(C)CCOc1cc(-c2ccsc2)c(-c2ccsc2)cc1OCCC(C)CCCC(C)C
InChIInChI=1S/C34H50O2S2/c1-25(2)9-7-11-27(5)13-17-35-33-21-31(29-15-19-37-23-29)32(30-16-20-38-24-30)22-34(33)36-18-14-28(6)12-8-10-26(3)4/h15-16,19-28H,7-14,17-18H2,1-6H3
InChIKeyWUQDSJZCEMWXQM-UHFFFAOYSA-N
XLogP11.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
3,7-dimethyloctyl 3-thiophen-3-ylbenzoate
CID 132555933
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
CID 132533096
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene?
The IUPAC name of 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene (CID 123954755) is 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene.
What is the SMILES notation for 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene?
The canonical SMILES for 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene is CC(C)CCCC(C)CCOc1cc(-c2ccsc2)c(-c2ccsc2)cc1OCCC(C)CCCC(C)C.
What is the InChIKey of 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene?
The InChIKey is WUQDSJZCEMWXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O2S2/c1-25(2)9-7-11-27(5)13-17-35-33-21-31(29-15-19-37-23-29)32(30-16-20-38-24-30)22-34(33)36-18-14-28(6)12-8-10-26(3)4/h15-16,19-28H,7-14,17-18H2,1-6H3.
What are the key properties of 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene?
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene has a molecular weight of 554.91 g/mol, XLogP of 11.61, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene is sourced from PubChem (CID 123954755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).