5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde

C74H77F3N8O14 — CID 158233779

IUPAC5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde
SMILESC=Cc1c(C)c(C)c(C)c(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1C.C=Cc1c(C)c(N)c(C)c(N)c1C.C=Cc1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C.Cc1c(C=O)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-].Cc1cc(C)c(C=O)c(C)c1
InChIInChI=1S/C32H27F3N2O4.C11H12N2O4.C11H16N2.C10H10N2O5.C10H12O/c1-8-21-16(3)15(2)17(4)26(18(21)5)37-29(40)23-12-10-20(14-25(23)30(37)41)31(6,32(33,34)35)19-9-11-22-24(13-19)28(39)36(7)27(22)38;1-5-9-6(2)10(12(14)15)8(4)11(7(9)3)13(16)17;1-5-9-6(2)10(12)8(4)11(13)7(9)3;1-5-8(4-13)6(2)10(12(16)17)7(3)9(5)11(14)15;1-7-4-8(2)10(6-11)9(3)5-7/h8-14H,1H2,2-7H3;5H,1H2,2-4H3;5H,1,12-13H2,2-4H3;4H,1-3H3;4-6H,1-3H3
InChIKeyGERZJNMKAPYZCW-UHFFFAOYSA-N
MW1359.47 g/mol
LogP16.61
Rot. Bonds12

About 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde

5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde (PubChem CID 158233779) has the molecular formula C74H77F3N8O14 and a molecular weight of 1359.47 g/mol. Its IUPAC name is 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde.

Molecular Properties

Compound Name5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde
PubChem CID158233779
Molecular FormulaC74H77F3N8O14
Molecular Weight1359.47 g/mol
Exact Mass1358.55
IUPAC Name5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde
SMILESC=Cc1c(C)c(C)c(C)c(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1C.C=Cc1c(C)c(N)c(C)c(N)c1C.C=Cc1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C.Cc1c(C=O)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-].Cc1cc(C)c(C=O)c(C)c1
InChIInChI=1S/C32H27F3N2O4.C11H12N2O4.C11H16N2.C10H10N2O5.C10H12O/c1-8-21-16(3)15(2)17(4)26(18(21)5)37-29(40)23-12-10-20(14-25(23)30(37)41)31(6,32(33,34)35)19-9-11-22-24(13-19)28(39)36(7)27(22)38;1-5-9-6(2)10(12(14)15)8(4)11(7(9)3)13(16)17;1-5-9-6(2)10(12)8(4)11(13)7(9)3;1-5-8(4-13)6(2)10(12(16)17)7(3)9(5)11(14)15;1-7-4-8(2)10(6-11)9(3)5-7/h8-14H,1H2,2-7H3;5H,1H2,2-4H3;5H,1,12-13H2,2-4H3;4H,1-3H3;4-6H,1-3H3
InChIKeyGERZJNMKAPYZCW-UHFFFAOYSA-N
XLogP16.61
TPSA333.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.47
LogP ≤ 516.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde with MolForge

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Related Compounds

3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 118103563
5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 161388097
2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid
CID 121474269
2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 90181073
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-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid
CID 121474262
5-[2-[2-[3-[5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-2-methylphenyl]-4-(trifluoromethoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 162098265
[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]benzoyl]oxyphenyl] 4-methylbenzoate
CID 163749300
4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate
CID 163441929
5-[2-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 144909699
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
CID 21433196
5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione
CID 122608324

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde?
The IUPAC name of 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde (CID 158233779) is 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde.
What is the SMILES notation for 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde?
The canonical SMILES for 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde is C=Cc1c(C)c(C)c(C)c(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1C.C=Cc1c(C)c(N)c(C)c(N)c1C.C=Cc1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C.Cc1c(C=O)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-].Cc1cc(C)c(C=O)c(C)c1.
What is the InChIKey of 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde?
The InChIKey is GERZJNMKAPYZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O4.C11H12N2O4.C11H16N2.C10H10N2O5.C10H12O/c1-8-21-16(3)15(2)17(4)26(18(21)5)37-29(40)23-12-10-20(14-25(23)30(37)41)31(6,32(33,34)35)19-9-11-22-24(13-19)28(39)36(7)27(22)38;1-5-9-6(2)10(12(14)15)8(4)11(7(9)3)13(16)17;1-5-9-6(2)10(12)8(4)11(13)7(9)3;1-5-8(4-13)6(2)10(12(16)17)7(3)9(5)11(14)15;1-7-4-8(2)10(6-11)9(3)5-7/h8-14H,1H2,2-7H3;5H,1H2,2-4H3;5H,1,12-13H2,2-4H3;4H,1-3H3;4-6H,1-3H3.
What are the key properties of 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde?
5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde has a molecular weight of 1359.47 g/mol, XLogP of 16.61, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3-ethenyl-2,4,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-ethenyl-2,4,6-trimethylbenzene-1,3-diamine;1-ethenyl-2,4,6-trimethyl-3,5-dinitrobenzene;2,4,6-trimethylbenzaldehyde;2,4,6-trimethyl-3,5-dinitrobenzaldehyde is sourced from PubChem (CID 158233779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).