naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)

C34H28N4O8 — CID 139144908

IUPACnaphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C14H8O8.4C5H5N/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;4*1-2-4-6-5-3-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);4*1-5H
InChIKeyGBKNEJVLENMXIK-UHFFFAOYSA-N
MW620.62 g/mol
LogP5.96
Rot. Bonds4

About naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)

naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine) (PubChem CID 139144908) has the molecular formula C34H28N4O8 and a molecular weight of 620.62 g/mol. Its IUPAC name is naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine).

Molecular Properties

Compound Namenaphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)
PubChem CID139144908
Molecular FormulaC34H28N4O8
Molecular Weight620.62 g/mol
Exact Mass620.19
IUPAC Namenaphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C14H8O8.4C5H5N/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;4*1-2-4-6-5-3-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);4*1-5H
InChIKeyGBKNEJVLENMXIK-UHFFFAOYSA-N
XLogP5.96
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)?
The IUPAC name of naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine) (CID 139144908) is naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine).
What is the SMILES notation for naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)?
The canonical SMILES for naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine) is O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)?
The InChIKey is GBKNEJVLENMXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8.4C5H5N/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;4*1-2-4-6-5-3-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);4*1-5H.
What are the key properties of naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine)?
naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine) has a molecular weight of 620.62 g/mol, XLogP of 5.96, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,4,5,8-tetracarboxylic acid;tetrakis(pyridine) is sourced from PubChem (CID 139144908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).