2H-acridin-1-one;10H-benzo[a]anthracen-9-one

C31H21NO2 — CID 87308673

IUPAC2H-acridin-1-one;10H-benzo[a]anthracen-9-one
SMILESO=C1C=c2cc3ccc4ccccc4c3cc2=CC1.O=C1CC=Cc2nc3ccccc3cc21
InChIInChI=1S/C18H12O.C13H9NO/c19-16-8-7-13-11-18-14(9-15(13)10-16)6-5-12-3-1-2-4-17(12)18;15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-7,9-11H,8H2;1-6,8H,7H2
InChIKeyARIOOIANQGGEPE-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.36
Rot. Bonds

About 2H-acridin-1-one;10H-benzo[a]anthracen-9-one

2H-acridin-1-one;10H-benzo[a]anthracen-9-one (PubChem CID 87308673) has the molecular formula C31H21NO2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2H-acridin-1-one;10H-benzo[a]anthracen-9-one.

Molecular Properties

Compound Name2H-acridin-1-one;10H-benzo[a]anthracen-9-one
PubChem CID87308673
Molecular FormulaC31H21NO2
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name2H-acridin-1-one;10H-benzo[a]anthracen-9-one
SMILESO=C1C=c2cc3ccc4ccccc4c3cc2=CC1.O=C1CC=Cc2nc3ccccc3cc21
InChIInChI=1S/C18H12O.C13H9NO/c19-16-8-7-13-11-18-14(9-15(13)10-16)6-5-12-3-1-2-4-17(12)18;15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-7,9-11H,8H2;1-6,8H,7H2
InChIKeyARIOOIANQGGEPE-UHFFFAOYSA-N
XLogP5.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-acridin-1-one;10H-benzo[a]anthracen-9-one?
The IUPAC name of 2H-acridin-1-one;10H-benzo[a]anthracen-9-one (CID 87308673) is 2H-acridin-1-one;10H-benzo[a]anthracen-9-one.
What is the SMILES notation for 2H-acridin-1-one;10H-benzo[a]anthracen-9-one?
The canonical SMILES for 2H-acridin-1-one;10H-benzo[a]anthracen-9-one is O=C1C=c2cc3ccc4ccccc4c3cc2=CC1.O=C1CC=Cc2nc3ccccc3cc21.
What is the InChIKey of 2H-acridin-1-one;10H-benzo[a]anthracen-9-one?
The InChIKey is ARIOOIANQGGEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O.C13H9NO/c19-16-8-7-13-11-18-14(9-15(13)10-16)6-5-12-3-1-2-4-17(12)18;15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-7,9-11H,8H2;1-6,8H,7H2.
What are the key properties of 2H-acridin-1-one;10H-benzo[a]anthracen-9-one?
2H-acridin-1-one;10H-benzo[a]anthracen-9-one has a molecular weight of 439.51 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-acridin-1-one;10H-benzo[a]anthracen-9-one is sourced from PubChem (CID 87308673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).