4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone

C28H10F12O4 — CID 146511854

IUPAC4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone
SMILESO=C1c2c(c(C(F)(F)F)c3c(c2C(F)(F)F)C(=O)C(c2ccc(C(F)(F)F)cc2)C3=O)C(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H10F12O4/c29-25(30,31)11-5-1-9(2-6-11)13-21(41)15-16(22(13)42)20(28(38,39)40)18-17(19(15)27(35,36)37)23(43)14(24(18)44)10-3-7-12(8-4-10)26(32,33)34/h1-8,13-14H
InChIKeyBEUROKXEXHLOHG-UHFFFAOYSA-N
MW638.36 g/mol
LogP8.09
Rot. Bonds2

About 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone

4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone (PubChem CID 146511854) has the molecular formula C28H10F12O4 and a molecular weight of 638.36 g/mol. Its IUPAC name is 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone.

Molecular Properties

Compound Name4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone
PubChem CID146511854
Molecular FormulaC28H10F12O4
Molecular Weight638.36 g/mol
Exact Mass638.04
IUPAC Name4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone
SMILESO=C1c2c(c(C(F)(F)F)c3c(c2C(F)(F)F)C(=O)C(c2ccc(C(F)(F)F)cc2)C3=O)C(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H10F12O4/c29-25(30,31)11-5-1-9(2-6-11)13-21(41)15-16(22(13)42)20(28(38,39)40)18-17(19(15)27(35,36)37)23(43)14(24(18)44)10-3-7-12(8-4-10)26(32,33)34/h1-8,13-14H
InChIKeyBEUROKXEXHLOHG-UHFFFAOYSA-N
XLogP8.09
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.36
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone?
The IUPAC name of 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone (CID 146511854) is 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone.
What is the SMILES notation for 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone?
The canonical SMILES for 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone is O=C1c2c(c(C(F)(F)F)c3c(c2C(F)(F)F)C(=O)C(c2ccc(C(F)(F)F)cc2)C3=O)C(=O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone?
The InChIKey is BEUROKXEXHLOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F12O4/c29-25(30,31)11-5-1-9(2-6-11)13-21(41)15-16(22(13)42)20(28(38,39)40)18-17(19(15)27(35,36)37)23(43)14(24(18)44)10-3-7-12(8-4-10)26(32,33)34/h1-8,13-14H.
What are the key properties of 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone?
4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone has a molecular weight of 638.36 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone is sourced from PubChem (CID 146511854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).