2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C42H48N2O2 — CID 130304854

About 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 130304854) has the molecular formula C42H48N2O2 and a molecular weight of 612.86 g/mol. Its IUPAC name is 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 130304854
• Molecular Formula: C42H48N2O2
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.37
• IUPAC Name: 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCN1C(=O)C2=C(c3ccc(/C=C/c4ccc(/C=C/c5ccc(C)cc5)cc4)cc3)N(CCCCCC)C(=O)C2=C1C
• InChI: InChI=1S/C42H48N2O2/c1-5-7-9-11-29-43-32(4)38-39(42(43)46)40(44(41(38)45)30-12-10-8-6-2)37-27-25-36(26-28-37)24-23-35-21-19-34(20-22-35)18-17-33-15-13-31(3)14-16-33/h13-28H,5-12,29-30H2,1-4H3/b18-17+,24-23+
• InChIKey: OPUBNKIDIMAUQF-QZOSNYCWSA-N
• XLogP: 10.17
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 130304854) is 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCN1C(=O)C2=C(c3ccc(/C=C/c4ccc(/C=C/c5ccc(C)cc5)cc4)cc3)N(CCCCCC)C(=O)C2=C1C.

What is the InChIKey of 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is OPUBNKIDIMAUQF-QZOSNYCWSA-N. The full InChI is InChI=1S/C42H48N2O2/c1-5-7-9-11-29-43-32(4)38-39(42(43)46)40(44(41(38)45)30-12-10-8-6-2)37-27-25-36(26-28-37)24-23-35-21-19-34(20-22-35)18-17-33-15-13-31(3)14-16-33/h13-28H,5-12,29-30H2,1-4H3/b18-17+,24-23+.

What are the key properties of 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 612.86 g/mol, XLogP of 10.17, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 130304854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).