(8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione

C34H22N2O4 — CID 98165189

About (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione

(8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione (PubChem CID 98165189) has the molecular formula C34H22N2O4 and a molecular weight of 522.56 g/mol. Its IUPAC name is (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione
• PubChem CID: 98165189
• Molecular Formula: C34H22N2O4
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.16
• IUPAC Name: (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc4cccnc4c3N21
• InChI: InChI=1S/C34H22N2O4/c37-31(22-8-2-1-3-9-22)30-27(25-13-7-19-40-25)34(32(38)23-11-4-5-12-24(23)33(34)39)26-17-16-21-15-14-20-10-6-18-35-28(20)29(21)36(26)30/h1-19,26-27,30H/t26-,27-,30+/m0/s1
• InChIKey: HBMLFLIJRSOKKO-FEVNIDIWSA-N
• XLogP: 6.14
• TPSA: 80.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

The IUPAC name of (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione (CID 98165189) is (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione.

What is the SMILES notation for (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

The canonical SMILES for (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione is O=C(c1ccccc1)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc4cccnc4c3N21.

What is the InChIKey of (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

The InChIKey is HBMLFLIJRSOKKO-FEVNIDIWSA-N. The full InChI is InChI=1S/C34H22N2O4/c37-31(22-8-2-1-3-9-22)30-27(25-13-7-19-40-25)34(32(38)23-11-4-5-12-24(23)33(34)39)26-17-16-21-15-14-20-10-6-18-35-28(20)29(21)36(26)30/h1-19,26-27,30H/t26-,27-,30+/m0/s1.

What are the key properties of (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione?

(8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione has a molecular weight of 522.56 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione is sourced from PubChem (CID 98165189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).