2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione

C36H18F6O2S2 — CID 101467014

IUPAC2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione
SMILESO=C1c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)s3)cc2C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C36H18F6O2S2/c37-35(38,39)23-7-1-19(2-8-23)29-13-15-31(45-29)21-5-11-25-27(17-21)33(43)26-12-6-22(18-28(26)34(25)44)32-16-14-30(46-32)20-3-9-24(10-4-20)36(40,41)42/h1-18H
InChIKeyYGNCPRNFKORJFL-UHFFFAOYSA-N
MW660.66 g/mol
LogP11.29
Rot. Bonds4

About 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione

2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione (PubChem CID 101467014) has the molecular formula C36H18F6O2S2 and a molecular weight of 660.66 g/mol. Its IUPAC name is 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione
PubChem CID101467014
Molecular FormulaC36H18F6O2S2
Molecular Weight660.66 g/mol
Exact Mass660.07
IUPAC Name2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione
SMILESO=C1c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)s3)cc2C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C36H18F6O2S2/c37-35(38,39)23-7-1-19(2-8-23)29-13-15-31(45-29)21-5-11-25-27(17-21)33(43)26-12-6-22(18-28(26)34(25)44)32-16-14-30(46-32)20-3-9-24(10-4-20)36(40,41)42/h1-18H
InChIKeyYGNCPRNFKORJFL-UHFFFAOYSA-N
XLogP11.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione?
The IUPAC name of 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione (CID 101467014) is 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione?
The canonical SMILES for 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione is O=C1c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)s3)cc2C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)s3)cc21.
What is the InChIKey of 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione?
The InChIKey is YGNCPRNFKORJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F6O2S2/c37-35(38,39)23-7-1-19(2-8-23)29-13-15-31(45-29)21-5-11-25-27(17-21)33(43)26-12-6-22(18-28(26)34(25)44)32-16-14-30(46-32)20-3-9-24(10-4-20)36(40,41)42/h1-18H.
What are the key properties of 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione?
2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione has a molecular weight of 660.66 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 101467014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).