6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C36H32N2O4 — CID 140966690

About 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 140966690) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 140966690
• Molecular Formula: C36H32N2O4
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.24
• IUPAC Name: 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: Cc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(-n4c(=O)c5cc6c(=O)n(C)c(=O)c6cc5c4=O)cc3)cc2)cc1
• InChI: InChI=1S/C36H32N2O4/c1-21-7-9-22(10-8-21)35(2,3)23-11-13-24(14-12-23)36(4,5)25-15-17-26(18-16-25)38-33(41)29-19-27-28(20-30(29)34(38)42)32(40)37(6)31(27)39/h7-20H,1-6H3
• InChIKey: HYBOQUWJLCJPAL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 78.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 140966690) is 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(-n4c(=O)c5cc6c(=O)n(C)c(=O)c6cc5c4=O)cc3)cc2)cc1.

What is the InChIKey of 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is HYBOQUWJLCJPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-21-7-9-22(10-8-21)35(2,3)23-11-13-24(14-12-23)36(4,5)25-15-17-26(18-16-25)38-33(41)29-19-27-28(20-30(29)34(38)42)32(40)37(6)31(27)39/h7-20H,1-6H3.

What are the key properties of 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 556.66 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 140966690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).