1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione

C26H19NO2 — CID 15466853

IUPAC1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c(Cc3ccccc3)[nH]c(Cc3ccccc3)c21
InChIInChI=1S/C26H19NO2/c28-25-19-13-7-8-14-20(19)26(29)24-22(16-18-11-5-2-6-12-18)27-21(23(24)25)15-17-9-3-1-4-10-17/h1-14,27H,15-16H2
InChIKeySSULRCIDWLXZFF-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.97
Rot. Bonds4

About 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione

1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione (PubChem CID 15466853) has the molecular formula C26H19NO2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione.

Molecular Properties

Compound Name1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione
PubChem CID15466853
Molecular FormulaC26H19NO2
Molecular Weight377.44 g/mol
Exact Mass377.14
IUPAC Name1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c(Cc3ccccc3)[nH]c(Cc3ccccc3)c21
InChIInChI=1S/C26H19NO2/c28-25-19-13-7-8-14-20(19)26(29)24-22(16-18-11-5-2-6-12-18)27-21(23(24)25)15-17-9-3-1-4-10-17/h1-14,27H,15-16H2
InChIKeySSULRCIDWLXZFF-UHFFFAOYSA-N
XLogP4.97
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione?
The IUPAC name of 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione (CID 15466853) is 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione.
What is the SMILES notation for 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione?
The canonical SMILES for 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione is O=C1c2ccccc2C(=O)c2c(Cc3ccccc3)[nH]c(Cc3ccccc3)c21.
What is the InChIKey of 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione?
The InChIKey is SSULRCIDWLXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO2/c28-25-19-13-7-8-14-20(19)26(29)24-22(16-18-11-5-2-6-12-18)27-21(23(24)25)15-17-9-3-1-4-10-17/h1-14,27H,15-16H2.
What are the key properties of 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione?
1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione has a molecular weight of 377.44 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione is sourced from PubChem (CID 15466853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).