benzo[a]anthracene-9,10-dicarboxylic acid

C20H12O4 — CID 175115452

IUPACbenzo[a]anthracene-9,10-dicarboxylic acid
SMILESO=C(O)c1cc2cc3ccc4ccccc4c3cc2cc1C(=O)O
InChIInChI=1S/C20H12O4/c21-19(22)17-9-13-7-12-6-5-11-3-1-2-4-15(11)16(12)8-14(13)10-18(17)20(23)24/h1-10H,(H,21,22)(H,23,24)
InChIKeyMLHRPTHEWFQVOB-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.54
Rot. Bonds2

About benzo[a]anthracene-9,10-dicarboxylic acid

benzo[a]anthracene-9,10-dicarboxylic acid (PubChem CID 175115452) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is benzo[a]anthracene-9,10-dicarboxylic acid.

Molecular Properties

Compound Namebenzo[a]anthracene-9,10-dicarboxylic acid
PubChem CID175115452
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Namebenzo[a]anthracene-9,10-dicarboxylic acid
SMILESO=C(O)c1cc2cc3ccc4ccccc4c3cc2cc1C(=O)O
InChIInChI=1S/C20H12O4/c21-19(22)17-9-13-7-12-6-5-11-3-1-2-4-15(11)16(12)8-14(13)10-18(17)20(23)24/h1-10H,(H,21,22)(H,23,24)
InChIKeyMLHRPTHEWFQVOB-UHFFFAOYSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
CID 157090523
CID 157090523
benzo[a]anthracene;hydrobromide
CID 159787028
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
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
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
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracene-9,10-dicarboxylic acid?
The IUPAC name of benzo[a]anthracene-9,10-dicarboxylic acid (CID 175115452) is benzo[a]anthracene-9,10-dicarboxylic acid.
What is the SMILES notation for benzo[a]anthracene-9,10-dicarboxylic acid?
The canonical SMILES for benzo[a]anthracene-9,10-dicarboxylic acid is O=C(O)c1cc2cc3ccc4ccccc4c3cc2cc1C(=O)O.
What is the InChIKey of benzo[a]anthracene-9,10-dicarboxylic acid?
The InChIKey is MLHRPTHEWFQVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c21-19(22)17-9-13-7-12-6-5-11-3-1-2-4-15(11)16(12)8-14(13)10-18(17)20(23)24/h1-10H,(H,21,22)(H,23,24).
What are the key properties of benzo[a]anthracene-9,10-dicarboxylic acid?
benzo[a]anthracene-9,10-dicarboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracene-9,10-dicarboxylic acid is sourced from PubChem (CID 175115452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).