anthracene;naphthalene-1,4,5,8-tetracarboxylic acid

C28H18O8 — CID 160688323

IUPACanthracene;naphthalene-1,4,5,8-tetracarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H8O8.C14H10/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1-10H
InChIKeyRPBLRNUVNLIDHO-UHFFFAOYSA-N
MW482.44 g/mol
LogP5.63
Rot. Bonds4

About anthracene;naphthalene-1,4,5,8-tetracarboxylic acid

anthracene;naphthalene-1,4,5,8-tetracarboxylic acid (PubChem CID 160688323) has the molecular formula C28H18O8 and a molecular weight of 482.44 g/mol. Its IUPAC name is anthracene;naphthalene-1,4,5,8-tetracarboxylic acid.

Molecular Properties

Compound Nameanthracene;naphthalene-1,4,5,8-tetracarboxylic acid
PubChem CID160688323
Molecular FormulaC28H18O8
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Nameanthracene;naphthalene-1,4,5,8-tetracarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H8O8.C14H10/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1-10H
InChIKeyRPBLRNUVNLIDHO-UHFFFAOYSA-N
XLogP5.63
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anthracene;naphthalene-1,4,5,8-tetracarboxylic acid?
The IUPAC name of anthracene;naphthalene-1,4,5,8-tetracarboxylic acid (CID 160688323) is anthracene;naphthalene-1,4,5,8-tetracarboxylic acid.
What is the SMILES notation for anthracene;naphthalene-1,4,5,8-tetracarboxylic acid?
The canonical SMILES for anthracene;naphthalene-1,4,5,8-tetracarboxylic acid is O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;naphthalene-1,4,5,8-tetracarboxylic acid?
The InChIKey is RPBLRNUVNLIDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8.C14H10/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1-10H.
What are the key properties of anthracene;naphthalene-1,4,5,8-tetracarboxylic acid?
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid has a molecular weight of 482.44 g/mol, XLogP of 5.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;naphthalene-1,4,5,8-tetracarboxylic acid is sourced from PubChem (CID 160688323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).