2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C56H45F3N4O8 — CID 123480584

IUPAC2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C)cc(Cn2c(=O)c3cc4c(=O)n(Cc5cc(C)cc(C(F)(F)F)c5)c(=O)c4cc3c2=O)c1.Cc1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(C)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C28H21F3N2O4.C28H24N2O4/c1-14-4-15(2)6-17(5-14)12-32-24(34)20-10-22-23(11-21(20)25(32)35)27(37)33(26(22)36)13-18-7-16(3)8-19(9-18)28(29,30)31;1-17-3-7-19(8-4-17)11-13-29-25(31)21-15-23-24(16-22(21)26(29)32)28(34)30(27(23)33)14-12-20-9-5-18(2)6-10-20/h4-11H,12-13H2,1-3H3;3-10,15-16H,11-14H2,1-2H3
InChIKeyTVAOHHNKHQLSJQ-UHFFFAOYSA-N
MW958.99 g/mol
LogP6.97
Rot. Bonds10

About 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 123480584) has the molecular formula C56H45F3N4O8 and a molecular weight of 958.99 g/mol. Its IUPAC name is 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID123480584
Molecular FormulaC56H45F3N4O8
Molecular Weight958.99 g/mol
Exact Mass958.32
IUPAC Name2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C)cc(Cn2c(=O)c3cc4c(=O)n(Cc5cc(C)cc(C(F)(F)F)c5)c(=O)c4cc3c2=O)c1.Cc1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(C)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C28H21F3N2O4.C28H24N2O4/c1-14-4-15(2)6-17(5-14)12-32-24(34)20-10-22-23(11-21(20)25(32)35)27(37)33(26(22)36)13-18-7-16(3)8-19(9-18)28(29,30)31;1-17-3-7-19(8-4-17)11-13-29-25(31)21-15-23-24(16-22(21)26(29)32)28(34)30(27(23)33)14-12-20-9-5-18(2)6-10-20/h4-11H,12-13H2,1-3H3;3-10,15-16H,11-14H2,1-2H3
InChIKeyTVAOHHNKHQLSJQ-UHFFFAOYSA-N
XLogP6.97
TPSA156.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.99
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 123480584) is 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1cc(C)cc(Cn2c(=O)c3cc4c(=O)n(Cc5cc(C)cc(C(F)(F)F)c5)c(=O)c4cc3c2=O)c1.Cc1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(C)cc5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is TVAOHHNKHQLSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O4.C28H24N2O4/c1-14-4-15(2)6-17(5-14)12-32-24(34)20-10-22-23(11-21(20)25(32)35)27(37)33(26(22)36)13-18-7-16(3)8-19(9-18)28(29,30)31;1-17-3-7-19(8-4-17)11-13-29-25(31)21-15-23-24(16-22(21)26(29)32)28(34)30(27(23)33)14-12-20-9-5-18(2)6-10-20/h4-11H,12-13H2,1-3H3;3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 958.99 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(4-methylphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;6-[(3,5-dimethylphenyl)methyl]-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 123480584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).