anthracene;2H-benzo[a]anthracen-1-one

C32H22O — CID 163578321

IUPACanthracene;2H-benzo[a]anthracen-1-one
SMILESO=C1CC=Cc2ccc3cc4ccccc4cc3c21.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C18H12O.C14H10/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-6,8-11H,7H2;1-10H
InChIKeyGFKXCJYLIGBJSN-UHFFFAOYSA-N
MW422.53 g/mol
LogP8.59
Rot. Bonds

About anthracene;2H-benzo[a]anthracen-1-one

anthracene;2H-benzo[a]anthracen-1-one (PubChem CID 163578321) has the molecular formula C32H22O and a molecular weight of 422.53 g/mol. Its IUPAC name is anthracene;2H-benzo[a]anthracen-1-one.

Molecular Properties

Compound Nameanthracene;2H-benzo[a]anthracen-1-one
PubChem CID163578321
Molecular FormulaC32H22O
Molecular Weight422.53 g/mol
Exact Mass422.17
IUPAC Nameanthracene;2H-benzo[a]anthracen-1-one
SMILESO=C1CC=Cc2ccc3cc4ccccc4cc3c21.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C18H12O.C14H10/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-6,8-11H,7H2;1-10H
InChIKeyGFKXCJYLIGBJSN-UHFFFAOYSA-N
XLogP8.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze anthracene;2H-benzo[a]anthracen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one
CID 87342154
hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one
CID 141084828
1-oxo-2H-benzo[a]anthracene-3-carbonitrile
CID 88726368
2-bromo-2H-benzo[a]anthracen-1-one
CID 141196101
2-nitro-2H-benzo[a]anthracen-1-one
CID 162512293
2H-naphthalen-1-one;hydrobromide
CID 21419388
1-(3-anthracen-2-ylphenyl)-7-(1H-inden-5-yl)anthracene
CID 144959897
anthracene;vanadium
CID 173418141
3-chloro-2H-pentaphen-1-one
CID 140609627
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
4-phenyl-3H-cyclopenta[b]naphthalene
CID 23626827
tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),2,4,7,9,11,13,15,17-nonaene
CID 143380612

Frequently Asked Questions

What is the IUPAC name of anthracene;2H-benzo[a]anthracen-1-one?
The IUPAC name of anthracene;2H-benzo[a]anthracen-1-one (CID 163578321) is anthracene;2H-benzo[a]anthracen-1-one.
What is the SMILES notation for anthracene;2H-benzo[a]anthracen-1-one?
The canonical SMILES for anthracene;2H-benzo[a]anthracen-1-one is O=C1CC=Cc2ccc3cc4ccccc4cc3c21.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;2H-benzo[a]anthracen-1-one?
The InChIKey is GFKXCJYLIGBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O.C14H10/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-6,8-11H,7H2;1-10H.
What are the key properties of anthracene;2H-benzo[a]anthracen-1-one?
anthracene;2H-benzo[a]anthracen-1-one has a molecular weight of 422.53 g/mol, XLogP of 8.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;2H-benzo[a]anthracen-1-one is sourced from PubChem (CID 163578321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).