5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine

C60H46F12N4O10 — CID 158639148

IUPAC5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine
SMILESCc1c(C)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C.Cc1c(C)c(N)c(C)c(C)c1N.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C31H24F6N2O4.C19H6F6O6.C10H16N2/c1-13-14(2)16(4)24(17(5)15(13)3)39-27(42)21-10-8-19(12-23(21)28(39)43)29(30(32,33)34,31(35,36)37)18-7-9-20-22(11-18)26(41)38(6)25(20)40;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;1-5-6(2)10(12)8(4)7(3)9(5)11/h7-12H,1-6H3;1-6H;11-12H2,1-4H3
InChIKeyIADPGPBRFXXYGI-UHFFFAOYSA-N
MW1211.02 g/mol
LogP12.47
Rot. Bonds5

About 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine (PubChem CID 158639148) has the molecular formula C60H46F12N4O10 and a molecular weight of 1211.02 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine
PubChem CID158639148
Molecular FormulaC60H46F12N4O10
Molecular Weight1211.02 g/mol
Exact Mass1210.30
IUPAC Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine
SMILESCc1c(C)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C.Cc1c(C)c(N)c(C)c(C)c1N.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C31H24F6N2O4.C19H6F6O6.C10H16N2/c1-13-14(2)16(4)24(17(5)15(13)3)39-27(42)21-10-8-19(12-23(21)28(39)43)29(30(32,33)34,31(35,36)37)18-7-9-20-22(11-18)26(41)38(6)25(20)40;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;1-5-6(2)10(12)8(4)7(3)9(5)11/h7-12H,1-6H3;1-6H;11-12H2,1-4H3
InChIKeyIADPGPBRFXXYGI-UHFFFAOYSA-N
XLogP12.47
TPSA213.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.02
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine with MolForge

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Related Compounds

2-[2-Carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid
CID 20782876
Methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
CID 20782890
3-Hydroxypropyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57763541
3-hydroxypropyl 3-[5-[(1R)-1-[2-[3-[1,3-dioxo-5-[(1S)-1,2,2,2-tetrafluoro-1-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,2,2,2-tetrafluoroethyl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57776439
3-hydroxypropyl 3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2R)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57781531
4-[2-[4-Carboxy-3-[[4-[9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]fluoren-9-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 57979102
3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 58498454
3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 58498456
Dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate
CID 58819168
2-[4-[2-[4-[5-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,3,3-tetrafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3-pentafluoropropan-2-yl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)isoindole-1,3-dione
CID 59992711
3-[5-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid
CID 59992713
2-[4-[5-[2-[2-[4-[2-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]ethyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 60134721

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine?
The IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine (CID 158639148) is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine.
What is the SMILES notation for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine?
The canonical SMILES for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine is Cc1c(C)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C.Cc1c(C)c(N)c(C)c(C)c1N.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine?
The InChIKey is IADPGPBRFXXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N2O4.C19H6F6O6.C10H16N2/c1-13-14(2)16(4)24(17(5)15(13)3)39-27(42)21-10-8-19(12-23(21)28(39)43)29(30(32,33)34,31(35,36)37)18-7-9-20-22(11-18)26(41)38(6)25(20)40;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;1-5-6(2)10(12)8(4)7(3)9(5)11/h7-12H,1-6H3;1-6H;11-12H2,1-4H3.
What are the key properties of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine?
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine has a molecular weight of 1211.02 g/mol, XLogP of 12.47, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-(2,3,4,5,6-pentamethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;2,3,5,6-tetramethylbenzene-1,4-diamine is sourced from PubChem (CID 158639148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).