3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene

C24H19F13S3 — CID 23519286

IUPAC3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene
SMILESCc1ccc(-c2sc(-c3ccc(C)s3)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C)s1
InChIInChI=1S/C24H19F13S3/c1-11-6-8-15(38-11)17-13(3)14(18(40-17)16-9-7-12(2)39-16)5-4-10-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h6-9H,4-5,10H2,1-3H3
InChIKeyWOXQTVVEUNFGQA-UHFFFAOYSA-N
MW650.59 g/mol
LogP11.19
Rot. Bonds10

About 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene

3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene (PubChem CID 23519286) has the molecular formula C24H19F13S3 and a molecular weight of 650.59 g/mol. Its IUPAC name is 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene.

Molecular Properties

Compound Name3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene
PubChem CID23519286
Molecular FormulaC24H19F13S3
Molecular Weight650.59 g/mol
Exact Mass650.04
IUPAC Name3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene
SMILESCc1ccc(-c2sc(-c3ccc(C)s3)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C)s1
InChIInChI=1S/C24H19F13S3/c1-11-6-8-15(38-11)17-13(3)14(18(40-17)16-9-7-12(2)39-16)5-4-10-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h6-9H,4-5,10H2,1-3H3
InChIKeyWOXQTVVEUNFGQA-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 511.19
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 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene?
The IUPAC name of 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene (CID 23519286) is 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene.
What is the SMILES notation for 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene?
The canonical SMILES for 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene is Cc1ccc(-c2sc(-c3ccc(C)s3)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C)s1.
What is the InChIKey of 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene?
The InChIKey is WOXQTVVEUNFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F13S3/c1-11-6-8-15(38-11)17-13(3)14(18(40-17)16-9-7-12(2)39-16)5-4-10-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene?
3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene has a molecular weight of 650.59 g/mol, XLogP of 11.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-bis(5-methylthiophen-2-yl)-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)thiophene is sourced from PubChem (CID 23519286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).