6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione

C31H19NO3 — CID 3269772

IUPAC6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc3c4c(cccc14)CC3)C2=O
InChIInChI=1S/C31H19NO3/c33-29(20-6-2-1-3-7-20)22-15-16-25-28-21(22)9-5-11-24(28)30(34)32(31(25)35)26-17-14-19-13-12-18-8-4-10-23(26)27(18)19/h1-11,14-17H,12-13H2
InChIKeyQWYMUQLAQDMNPO-UHFFFAOYSA-N
MW453.50 g/mol
LogP6.12
Rot. Bonds3

About 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione

6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 3269772) has the molecular formula C31H19NO3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID3269772
Molecular FormulaC31H19NO3
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc3c4c(cccc14)CC3)C2=O
InChIInChI=1S/C31H19NO3/c33-29(20-6-2-1-3-7-20)22-15-16-25-28-21(22)9-5-11-24(28)30(34)32(31(25)35)26-17-14-19-13-12-18-8-4-10-23(26)27(18)19/h1-11,14-17H,12-13H2
InChIKeyQWYMUQLAQDMNPO-UHFFFAOYSA-N
XLogP6.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione (CID 3269772) is 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione is O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc3c4c(cccc14)CC3)C2=O.
What is the InChIKey of 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is QWYMUQLAQDMNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NO3/c33-29(20-6-2-1-3-7-20)22-15-16-25-28-21(22)9-5-11-24(28)30(34)32(31(25)35)26-17-14-19-13-12-18-8-4-10-23(26)27(18)19/h1-11,14-17H,12-13H2.
What are the key properties of 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione?
6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 453.50 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-(1,2-dihydroacenaphthylen-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3269772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).