7,9-diethylbenzo[a]anthracene

C22H20 — CID 91740932

IUPAC7,9-diethylbenzo[a]anthracene
SMILESCCc1ccc2cc3c(ccc4ccccc43)c(CC)c2c1
InChIInChI=1S/C22H20/c1-3-15-9-10-17-14-22-19-8-6-5-7-16(19)11-12-20(22)18(4-2)21(17)13-15/h5-14H,3-4H2,1-2H3
InChIKeyPRDPAPZAXYXXFD-UHFFFAOYSA-N
MW284.40 g/mol
LogP6.27
Rot. Bonds2

About 7,9-diethylbenzo[a]anthracene

7,9-diethylbenzo[a]anthracene (PubChem CID 91740932) has the molecular formula C22H20 and a molecular weight of 284.40 g/mol. Its IUPAC name is 7,9-diethylbenzo[a]anthracene.

Molecular Properties

Compound Name7,9-diethylbenzo[a]anthracene
PubChem CID91740932
Molecular FormulaC22H20
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Name7,9-diethylbenzo[a]anthracene
SMILESCCc1ccc2cc3c(ccc4ccccc43)c(CC)c2c1
InChIInChI=1S/C22H20/c1-3-15-9-10-17-14-22-19-8-6-5-7-16(19)11-12-20(22)18(4-2)21(17)13-15/h5-14H,3-4H2,1-2H3
InChIKeyPRDPAPZAXYXXFD-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,9-diethylbenzo[a]anthracene 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

10-ethylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 142255982
2-[(2,10-diethylanthracen-9-yl)methyl]pyrimidine
CID 90361391
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
1,2-diethylanthracene
CID 19372429
ethane;2-ethylnaphthalene
CID 90684887
2-ethyl-9,10-dimethylanthracene;methane
CID 157065860
2-ethyl-9,10-dimethylideneanthracene
CID 142246344
2-ethyl-7-methylphenanthrene
CID 59758331
7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 168838173
17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117321

Frequently Asked Questions

What is the IUPAC name of 7,9-diethylbenzo[a]anthracene?
The IUPAC name of 7,9-diethylbenzo[a]anthracene (CID 91740932) is 7,9-diethylbenzo[a]anthracene.
What is the SMILES notation for 7,9-diethylbenzo[a]anthracene?
The canonical SMILES for 7,9-diethylbenzo[a]anthracene is CCc1ccc2cc3c(ccc4ccccc43)c(CC)c2c1.
What is the InChIKey of 7,9-diethylbenzo[a]anthracene?
The InChIKey is PRDPAPZAXYXXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20/c1-3-15-9-10-17-14-22-19-8-6-5-7-16(19)11-12-20(22)18(4-2)21(17)13-15/h5-14H,3-4H2,1-2H3.
What are the key properties of 7,9-diethylbenzo[a]anthracene?
7,9-diethylbenzo[a]anthracene has a molecular weight of 284.40 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-diethylbenzo[a]anthracene is sourced from PubChem (CID 91740932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).