2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione

C41H26N2O6 — CID 122525476

About 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione

2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione (PubChem CID 122525476) has the molecular formula C41H26N2O6 and a molecular weight of 642.67 g/mol. Its IUPAC name is 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione
• PubChem CID: 122525476
• Molecular Formula: C41H26N2O6
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.18
• IUPAC Name: 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione
• SMILES: O=C1c2ccc(O)cc2C(=O)N1c1ccc(C2(c3ccc(N4C(=O)c5cc(O)ccc5C4O)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C41H26N2O6/c44-27-17-19-31-33(21-27)39(48)42(37(31)46)25-13-9-23(10-14-25)41(35-7-3-1-5-29(35)30-6-2-4-8-36(30)41)24-11-15-26(16-12-24)43-38(47)32-20-18-28(45)22-34(32)40(43)49/h1-22,37,44-46H
• InChIKey: LRLKQZLEYYXRMD-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
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-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione?

The IUPAC name of 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione (CID 122525476) is 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione.

What is the SMILES notation for 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione?

The canonical SMILES for 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione is O=C1c2ccc(O)cc2C(=O)N1c1ccc(C2(c3ccc(N4C(=O)c5cc(O)ccc5C4O)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione?

The InChIKey is LRLKQZLEYYXRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2O6/c44-27-17-19-31-33(21-27)39(48)42(37(31)46)25-13-9-23(10-14-25)41(35-7-3-1-5-29(35)30-6-2-4-8-36(30)41)24-11-15-26(16-12-24)43-38(47)32-20-18-28(45)22-34(32)40(43)49/h1-22,37,44-46H.

What are the key properties of 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione?

2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione has a molecular weight of 642.67 g/mol, XLogP of 6.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 122525476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).