2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione

C49H38N2O6 — CID 118199746

About 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione

2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione (PubChem CID 118199746) has the molecular formula C49H38N2O6 and a molecular weight of 750.85 g/mol. Its IUPAC name is 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
• PubChem CID: 118199746
• Molecular Formula: C49H38N2O6
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.27
• IUPAC Name: 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
• SMILES: CC1CCC(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)CC1
• InChI: InChI=1S/C49H38N2O6/c1-29-11-17-32(18-12-29)51-47(54)40-26-24-36(28-42(40)48(51)55)57-34-21-15-31(16-22-34)49(43-9-5-3-7-37(43)38-8-4-6-10-44(38)49)30-13-19-33(20-14-30)56-35-23-25-39-41(27-35)46(53)50(2)45(39)52/h3-10,13-16,19-29,32H,11-12,17-18H2,1-2H3
• InChIKey: IDTQSUIAWATETR-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione (CID 118199746) is 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione is CC1CCC(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)CC1.

What is the InChIKey of 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?

The InChIKey is IDTQSUIAWATETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2O6/c1-29-11-17-32(18-12-29)51-47(54)40-26-24-36(28-42(40)48(51)55)57-34-21-15-31(16-22-34)49(43-9-5-3-7-37(43)38-8-4-6-10-44(38)49)30-13-19-33(20-14-30)56-35-23-25-39-41(27-35)46(53)50(2)45(39)52/h3-10,13-16,19-29,32H,11-12,17-18H2,1-2H3.

What are the key properties of 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?

2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 750.85 g/mol, XLogP of 10.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[4-[9-[4-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 118199746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).