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

C58H42N2O6 — CID 58823050

IUPAC2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(C2(c3ccc(N4C(=O)c5ccc(Oc6ccc(C(C)(C)c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7)cc6)cc5C4=O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C58H42N2O6/c1-35-13-15-38(16-14-35)58(51-11-7-5-9-45(51)46-10-6-8-12-52(46)58)39-17-23-40(24-18-39)60-55(63)48-32-30-44(34-50(48)56(60)64)66-42-27-21-37(22-28-42)57(2,3)36-19-25-41(26-20-36)65-43-29-31-47-49(33-43)54(62)59(4)53(47)61/h5-34H,1-4H3
InChIKeyPAEFNPUQRBWDCW-UHFFFAOYSA-N
MW862.98 g/mol
LogP12.30
Rot. Bonds9

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

2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 58823050) has the molecular formula C58H42N2O6 and a molecular weight of 862.98 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID58823050
Molecular FormulaC58H42N2O6
Molecular Weight862.98 g/mol
Exact Mass862.30
IUPAC Name2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(C2(c3ccc(N4C(=O)c5ccc(Oc6ccc(C(C)(C)c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7)cc6)cc5C4=O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C58H42N2O6/c1-35-13-15-38(16-14-35)58(51-11-7-5-9-45(51)46-10-6-8-12-52(46)58)39-17-23-40(24-18-39)60-55(63)48-32-30-44(34-50(48)56(60)64)66-42-27-21-37(22-28-42)57(2,3)36-19-25-41(26-20-36)65-43-29-31-47-49(33-43)54(62)59(4)53(47)61/h5-34H,1-4H3
InChIKeyPAEFNPUQRBWDCW-UHFFFAOYSA-N
XLogP12.30
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 58823050) is 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is Cc1ccc(C2(c3ccc(N4C(=O)c5ccc(Oc6ccc(C(C)(C)c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7)cc6)cc5C4=O)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is PAEFNPUQRBWDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2O6/c1-35-13-15-38(16-14-35)58(51-11-7-5-9-45(51)46-10-6-8-12-52(46)58)39-17-23-40(24-18-39)60-55(63)48-32-30-44(34-50(48)56(60)64)66-42-27-21-37(22-28-42)57(2,3)36-19-25-41(26-20-36)65-43-29-31-47-49(33-43)54(62)59(4)53(47)61/h5-34H,1-4H3.
What are the key properties of 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 862.98 g/mol, XLogP of 12.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 58823050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).