1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione

C35H17F9O2 — CID 53392752

IUPAC1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(-c1ccc(C(F)(F)F)cc1)cc(-c1ccc(C(F)(F)F)cc1)c2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H17F9O2/c36-33(37,38)21-11-5-18(6-12-21)26-17-27(19-7-13-22(14-8-19)34(39,40)41)29-30(32(46)25-4-2-1-3-24(25)31(29)45)28(26)20-9-15-23(16-10-20)35(42,43)44/h1-17H
InChIKeyIMFOQYSALQUGQG-UHFFFAOYSA-N
MW640.50 g/mol
LogP10.52
Rot. Bonds3

About 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione

1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione (PubChem CID 53392752) has the molecular formula C35H17F9O2 and a molecular weight of 640.50 g/mol. Its IUPAC name is 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione
PubChem CID53392752
Molecular FormulaC35H17F9O2
Molecular Weight640.50 g/mol
Exact Mass640.11
IUPAC Name1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(-c1ccc(C(F)(F)F)cc1)cc(-c1ccc(C(F)(F)F)cc1)c2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H17F9O2/c36-33(37,38)21-11-5-18(6-12-21)26-17-27(19-7-13-22(14-8-19)34(39,40)41)29-30(32(46)25-4-2-1-3-24(25)31(29)45)28(26)20-9-15-23(16-10-20)35(42,43)44/h1-17H
InChIKeyIMFOQYSALQUGQG-UHFFFAOYSA-N
XLogP10.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.50
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzanthrone
CID 6697
2-Methylanthraquinone
CID 6773
2-Ethylanthraquinone
CID 6772
2-tert-Butylanthraquinone
CID 66532
Dibenzo(b,def)chrysene-7,14-dione
CID 31412
Benz(a)anthracene-7,12-dione
CID 17253
2-tert-Amylanthraquinone
CID 122909
1,4-Phenanthrenequinone
CID 98574
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione
CID 8317
2-(4-Methyl-3-pentenyl)anthraquinone
CID 317256
5,12-Naphthacenedione
CID 14160
4,5-Pyrenedione
CID 160814

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione?
The IUPAC name of 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione (CID 53392752) is 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione.
What is the SMILES notation for 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione?
The canonical SMILES for 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1c(-c1ccc(C(F)(F)F)cc1)cc(-c1ccc(C(F)(F)F)cc1)c2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione?
The InChIKey is IMFOQYSALQUGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H17F9O2/c36-33(37,38)21-11-5-18(6-12-21)26-17-27(19-7-13-22(14-8-19)34(39,40)41)29-30(32(46)25-4-2-1-3-24(25)31(29)45)28(26)20-9-15-23(16-10-20)35(42,43)44/h1-17H.
What are the key properties of 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione?
1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione has a molecular weight of 640.50 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tris[4-(trifluoromethyl)phenyl]anthracene-9,10-dione is sourced from PubChem (CID 53392752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).