2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene

C52H64S4 — CID 158398038

IUPAC2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene
SMILESCC.CC.CC.CC.Cc1cc(-c2ccccc2)c(C)s1.Cc1cc(-c2ccccc2)cs1.Cc1cc(-c2ccccc2)cs1.c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C12H12S.2C11H10S.C10H8S.4C2H6/c1-9-8-12(10(2)13-9)11-6-4-3-5-7-11;2*1-9-7-11(8-12-9)10-5-3-2-4-6-10;1-2-4-9(5-3-1)10-6-7-11-8-10;4*1-2/h3-8H,1-2H3;2*2-8H,1H3;1-8H;4*1-2H3
InChIKeyGXTGZFPCHDOOBN-UHFFFAOYSA-N
MW817.35 g/mol
LogP19.00
Rot. Bonds4

About 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene

2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene (PubChem CID 158398038) has the molecular formula C52H64S4 and a molecular weight of 817.35 g/mol. Its IUPAC name is 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene.

Molecular Properties

Compound Name2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene
PubChem CID158398038
Molecular FormulaC52H64S4
Molecular Weight817.35 g/mol
Exact Mass816.39
IUPAC Name2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene
SMILESCC.CC.CC.CC.Cc1cc(-c2ccccc2)c(C)s1.Cc1cc(-c2ccccc2)cs1.Cc1cc(-c2ccccc2)cs1.c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C12H12S.2C11H10S.C10H8S.4C2H6/c1-9-8-12(10(2)13-9)11-6-4-3-5-7-11;2*1-9-7-11(8-12-9)10-5-3-2-4-6-10;1-2-4-9(5-3-1)10-6-7-11-8-10;4*1-2/h3-8H,1-2H3;2*2-8H,1H3;1-8H;4*1-2H3
InChIKeyGXTGZFPCHDOOBN-UHFFFAOYSA-N
XLogP19.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.35
LogP ≤ 519.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-phenylphenyl)phenyl]thiophene
CID 102231125
2-phenyl-4-thiophen-3-ylthiophene
CID 57030400
cyclopenta[c]thiopyran
CID 584139
2-methyl-4-(4-methylphenyl)thiophene
CID 59707564
ethane;3-(3-methylphenyl)thiophene
CID 143181540
[4-(2,5-dimethylthiophen-3-yl)phenyl]-phenylmethanone
CID 102480096
3-(3-methylphenyl)thiophene
CID 4130346
3-[4-(10-phenylanthracen-9-yl)phenyl]thiophene
CID 102231127
4-phenyl-3-thiophen-3-ylphenol
CID 141017100
ethane;3-(5-methylthiophen-3-yl)pyridine
CID 143670702
5-(methoxymethyl)-2-methyl-3-phenylthiophene
CID 58250213
3-(5-methylthiophen-3-yl)benzoic acid
CID 65100307

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene?
The IUPAC name of 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene (CID 158398038) is 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene.
What is the SMILES notation for 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene?
The canonical SMILES for 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene is CC.CC.CC.CC.Cc1cc(-c2ccccc2)c(C)s1.Cc1cc(-c2ccccc2)cs1.Cc1cc(-c2ccccc2)cs1.c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene?
The InChIKey is GXTGZFPCHDOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S.2C11H10S.C10H8S.4C2H6/c1-9-8-12(10(2)13-9)11-6-4-3-5-7-11;2*1-9-7-11(8-12-9)10-5-3-2-4-6-10;1-2-4-9(5-3-1)10-6-7-11-8-10;4*1-2/h3-8H,1-2H3;2*2-8H,1H3;1-8H;4*1-2H3.
What are the key properties of 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene?
2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene has a molecular weight of 817.35 g/mol, XLogP of 19.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-phenylthiophene;ethane;bis(2-methyl-4-phenylthiophene);3-phenylthiophene is sourced from PubChem (CID 158398038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).