3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene

C26H28S2 — CID 169050308

IUPAC3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene
SMILESCC(C)(C)c1ccc2c(-c3ccsc3)c(C(C)(C)C)ccc2c1-c1ccsc1
InChIInChI=1S/C26H28S2/c1-25(2,3)21-9-7-20-19(23(21)17-11-13-27-15-17)8-10-22(26(4,5)6)24(20)18-12-14-28-16-18/h7-16H,1-6H3
InChIKeyMBVOICVUTXPWPM-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.89
Rot. Bonds2

About 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene

3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene (PubChem CID 169050308) has the molecular formula C26H28S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene.

Molecular Properties

Compound Name3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene
PubChem CID169050308
Molecular FormulaC26H28S2
Molecular Weight404.64 g/mol
Exact Mass404.16
IUPAC Name3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene
SMILESCC(C)(C)c1ccc2c(-c3ccsc3)c(C(C)(C)C)ccc2c1-c1ccsc1
InChIInChI=1S/C26H28S2/c1-25(2,3)21-9-7-20-19(23(21)17-11-13-27-15-17)8-10-22(26(4,5)6)24(20)18-12-14-28-16-18/h7-16H,1-6H3
InChIKeyMBVOICVUTXPWPM-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088
3-(4-thiophen-3-ylphenyl)thiophene
CID 91665249
4,5-di(thiophen-3-yl)thieno[3,2-g][1]benzothiole
CID 102164796
4-[2,6-ditert-butyl-5-(1,3-oxazol-4-yl)naphthalen-1-yl]-1,3-oxazole
CID 169050055
3-[4-(10-phenylanthracen-9-yl)phenyl]thiophene
CID 102231127
[3,4-di(thiophen-3-yl)-5-trimethylsilylthiophen-2-yl]-trimethylsilane
CID 141088614
cyclopenta[c]thiopyran
CID 584139
2,5-dibromo-3,4-di(thiophen-3-yl)thiophene
CID 141088611
2-tert-butyl-5-thiophen-3-yl-4-(trifluoromethyl)pyridine
CID 121384457
2-[2,6-ditert-butyl-5-(1,3-oxazol-2-yl)naphthalen-1-yl]-1,3-oxazole
CID 169050079
3-[4-(4-phenylphenyl)phenyl]thiophene
CID 102231125
1,6-ditert-butylpyrene
CID 628771

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene?
The IUPAC name of 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene (CID 169050308) is 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene.
What is the SMILES notation for 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene?
The canonical SMILES for 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene is CC(C)(C)c1ccc2c(-c3ccsc3)c(C(C)(C)C)ccc2c1-c1ccsc1.
What is the InChIKey of 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene?
The InChIKey is MBVOICVUTXPWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28S2/c1-25(2,3)21-9-7-20-19(23(21)17-11-13-27-15-17)8-10-22(26(4,5)6)24(20)18-12-14-28-16-18/h7-16H,1-6H3.
What are the key properties of 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene?
3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene has a molecular weight of 404.64 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-ditert-butyl-5-thiophen-3-ylnaphthalen-1-yl)thiophene is sourced from PubChem (CID 169050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).