4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C26H8F12N2O4 — CID 87857766

IUPAC4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2c(C(F)(F)F)c3c(=O)n(-c4ccccc4C(F)(F)F)c(=O)c3c(C(F)(F)F)c2c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H8F12N2O4/c27-23(28,29)9-5-1-3-7-11(9)39-19(41)13-14(20(39)42)18(26(36,37)38)16-15(17(13)25(33,34)35)21(43)40(22(16)44)12-8-4-2-6-10(12)24(30,31)32/h1-8H
InChIKeyTUDKLNDVVGIRSS-UHFFFAOYSA-N
MW640.34 g/mol
LogP5.97
Rot. Bonds2

About 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 87857766) has the molecular formula C26H8F12N2O4 and a molecular weight of 640.34 g/mol. Its IUPAC name is 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID87857766
Molecular FormulaC26H8F12N2O4
Molecular Weight640.34 g/mol
Exact Mass640.03
IUPAC Name4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2c(C(F)(F)F)c3c(=O)n(-c4ccccc4C(F)(F)F)c(=O)c3c(C(F)(F)F)c2c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H8F12N2O4/c27-23(28,29)9-5-1-3-7-11(9)39-19(41)13-14(20(39)42)18(26(36,37)38)16-15(17(13)25(33,34)35)21(43)40(22(16)44)12-8-4-2-6-10(12)24(30,31)32/h1-8H
InChIKeyTUDKLNDVVGIRSS-UHFFFAOYSA-N
XLogP5.97
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.34
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 130470114
1-(2-methylphenyl)-3,5-bis[2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 122415452
6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
CID 141391842
2-amino-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 154463151
1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid
CID 122505442
1-(2-methylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 129192336
4-tert-butyl-3-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 81445767
2-oxo-1-[2-(trifluoromethyl)phenyl]quinoline-3-carbonyl chloride
CID 141109093
2,4,5-trimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
CID 30030248
17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4158959
(15S,19R)-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1047514
3,6-bis(3,5-diphenylphenyl)-9-[2-(trifluoromethyl)phenyl]carbazole
CID 170283657

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 87857766) is 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2c(C(F)(F)F)c3c(=O)n(-c4ccccc4C(F)(F)F)c(=O)c3c(C(F)(F)F)c2c(=O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is TUDKLNDVVGIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H8F12N2O4/c27-23(28,29)9-5-1-3-7-11(9)39-19(41)13-14(20(39)42)18(26(36,37)38)16-15(17(13)25(33,34)35)21(43)40(22(16)44)12-8-4-2-6-10(12)24(30,31)32/h1-8H.
What are the key properties of 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 640.34 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 87857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).