5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene

C40H32O3 — CID 158945821

IUPAC5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
SMILESCc1c2c(cc3ccccc13)CCC2.Cc1ccc2c3c(cccc13)C(=O)C2=O.Cc1ccc2c3c(cccc13)CC2=O
InChIInChI=1S/C14H14.C13H8O2.C13H10O/c1-10-13-7-3-2-5-11(13)9-12-6-4-8-14(10)12;1-7-5-6-10-11-8(7)3-2-4-9(11)12(14)13(10)15;1-8-5-6-11-12(14)7-9-3-2-4-10(8)13(9)11/h2-3,5,7,9H,4,6,8H2,1H3;2-6H,1H3;2-6H,7H2,1H3
InChIKeyJKUQYAISUPYQID-UHFFFAOYSA-N
MW560.69 g/mol
LogP9.05
Rot. Bonds

About 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene

5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene (PubChem CID 158945821) has the molecular formula C40H32O3 and a molecular weight of 560.69 g/mol. Its IUPAC name is 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
PubChem CID158945821
Molecular FormulaC40H32O3
Molecular Weight560.69 g/mol
Exact Mass560.24
IUPAC Name5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
SMILESCc1c2c(cc3ccccc13)CCC2.Cc1ccc2c3c(cccc13)C(=O)C2=O.Cc1ccc2c3c(cccc13)CC2=O
InChIInChI=1S/C14H14.C13H8O2.C13H10O/c1-10-13-7-3-2-5-11(13)9-12-6-4-8-14(10)12;1-7-5-6-10-11-8(7)3-2-4-9(11)12(14)13(10)15;1-8-5-6-11-12(14)7-9-3-2-4-10(8)13(9)11/h2-3,5,7,9H,4,6,8H2,1H3;2-6H,1H3;2-6H,7H2,1H3
InChIKeyJKUQYAISUPYQID-UHFFFAOYSA-N
XLogP9.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-methylacenaphthylene-1,2-dione
CID 13004585
ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione
CID 145486097
3,20-dimethylpentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166496732
lithium 6-methyl-8-naphthalen-1-yl-1,2,3,5-tetrahydro-s-indacen-5-ide
CID 165376734
5-phenyl-2H-acenaphthylen-1-one
CID 86088693
2,3-dihydro-1H-benzo[a]phenalene
CID 6427872
1-(4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)naphthalene
CID 173093718
1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
CID 174595165
7-methylbenzo[a]anthracene-5,6-dione
CID 176653825
ethane;2-methylidene-3H-phenalen-1-one
CID 143157925
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene
CID 90704478

Frequently Asked Questions

What is the IUPAC name of 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene (CID 158945821) is 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene is Cc1c2c(cc3ccccc13)CCC2.Cc1ccc2c3c(cccc13)C(=O)C2=O.Cc1ccc2c3c(cccc13)CC2=O.
What is the InChIKey of 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
The InChIKey is JKUQYAISUPYQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C13H8O2.C13H10O/c1-10-13-7-3-2-5-11(13)9-12-6-4-8-14(10)12;1-7-5-6-10-11-8(7)3-2-4-9(11)12(14)13(10)15;1-8-5-6-11-12(14)7-9-3-2-4-10(8)13(9)11/h2-3,5,7,9H,4,6,8H2,1H3;2-6H,1H3;2-6H,7H2,1H3.
What are the key properties of 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene has a molecular weight of 560.69 g/mol, XLogP of 9.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 158945821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).