2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene

C26H6F30S3 — CID 101356152

IUPAC2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccsc1-c1ccc(-c2sccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C26H6F30S3/c27-13(28,15(31,32)17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)53)7-3-5-57-11(7)9-1-2-10(59-9)12-8(4-6-58-12)14(29,30)16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(54,55)56/h1-6H
InChIKeyCYBWFJJLHKLFJV-UHFFFAOYSA-N
MW984.47 g/mol
LogP14.87
Rot. Bonds14

About 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene

2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene (PubChem CID 101356152) has the molecular formula C26H6F30S3 and a molecular weight of 984.47 g/mol. Its IUPAC name is 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene
PubChem CID101356152
Molecular FormulaC26H6F30S3
Molecular Weight984.47 g/mol
Exact Mass983.92
IUPAC Name2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccsc1-c1ccc(-c2sccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C26H6F30S3/c27-13(28,15(31,32)17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)53)7-3-5-57-11(7)9-1-2-10(59-9)12-8(4-6-58-12)14(29,30)16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(54,55)56/h1-6H
InChIKeyCYBWFJJLHKLFJV-UHFFFAOYSA-N
XLogP14.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.47
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene?
The IUPAC name of 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene (CID 101356152) is 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccsc1-c1ccc(-c2sccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1.
What is the InChIKey of 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene?
The InChIKey is CYBWFJJLHKLFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6F30S3/c27-13(28,15(31,32)17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)53)7-3-5-57-11(7)9-1-2-10(59-9)12-8(4-6-58-12)14(29,30)16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(54,55)56/h1-6H.
What are the key properties of 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene?
2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene has a molecular weight of 984.47 g/mol, XLogP of 14.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 101356152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).