3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene

C28H10F10S — CID 5242161

IUPAC3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene
SMILESFc1c(F)c(F)c(-c2c(-c3ccccc3)sc(-c3ccccc3)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H10F10S/c29-17-15(18(30)22(34)25(37)21(17)33)13-14(16-19(31)23(35)26(38)24(36)20(16)32)28(12-9-5-2-6-10-12)39-27(13)11-7-3-1-4-8-11/h1-10H
InChIKeyCLSBKCQWQUOUIJ-UHFFFAOYSA-N
MW568.44 g/mol
LogP9.81
Rot. Bonds4

About 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene

3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene (PubChem CID 5242161) has the molecular formula C28H10F10S and a molecular weight of 568.44 g/mol. Its IUPAC name is 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene.

Molecular Properties

Compound Name3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene
PubChem CID5242161
Molecular FormulaC28H10F10S
Molecular Weight568.44 g/mol
Exact Mass568.03
IUPAC Name3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene
SMILESFc1c(F)c(F)c(-c2c(-c3ccccc3)sc(-c3ccccc3)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H10F10S/c29-17-15(18(30)22(34)25(37)21(17)33)13-14(16-19(31)23(35)26(38)24(36)20(16)32)28(12-9-5-2-6-10-12)39-27(13)11-7-3-1-4-8-11/h1-10H
InChIKeyCLSBKCQWQUOUIJ-UHFFFAOYSA-N
XLogP9.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.44
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene?
The IUPAC name of 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene (CID 5242161) is 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene.
What is the SMILES notation for 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene?
The canonical SMILES for 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene is Fc1c(F)c(F)c(-c2c(-c3ccccc3)sc(-c3ccccc3)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene?
The InChIKey is CLSBKCQWQUOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F10S/c29-17-15(18(30)22(34)25(37)21(17)33)13-14(16-19(31)23(35)26(38)24(36)20(16)32)28(12-9-5-2-6-10-12)39-27(13)11-7-3-1-4-8-11/h1-10H.
What are the key properties of 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene?
3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene has a molecular weight of 568.44 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene is sourced from PubChem (CID 5242161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).