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

C50H36N4O8 — CID 139144909

IUPACnaphthalene-1,4,5,8-tetracarboxylic acid;quinoline
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C14H8O8.4C9H7N/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*1-2-6-9-8(4-1)5-3-7-10-9/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);4*1-7H
InChIKeyRATISASTKDZOOJ-UHFFFAOYSA-N
MW820.86 g/mol
LogP10.57
Rot. Bonds4

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

naphthalene-1,4,5,8-tetracarboxylic acid;quinoline (PubChem CID 139144909) has the molecular formula C50H36N4O8 and a molecular weight of 820.86 g/mol. Its IUPAC name is naphthalene-1,4,5,8-tetracarboxylic acid;quinoline.

Molecular Properties

Compound Namenaphthalene-1,4,5,8-tetracarboxylic acid;quinoline
PubChem CID139144909
Molecular FormulaC50H36N4O8
Molecular Weight820.86 g/mol
Exact Mass820.25
IUPAC Namenaphthalene-1,4,5,8-tetracarboxylic acid;quinoline
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C14H8O8.4C9H7N/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*1-2-6-9-8(4-1)5-3-7-10-9/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);4*1-7H
InChIKeyRATISASTKDZOOJ-UHFFFAOYSA-N
XLogP10.57
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.86
LogP ≤ 510.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

8-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 3768281
5-(4-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252842
5-(3-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252992
5-(2-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252995
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
5-(3-Carbamoylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394443
5-Pyridin-4-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57400204
2-[4-(2-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968108

Frequently Asked Questions

What is the IUPAC name of naphthalene-1,4,5,8-tetracarboxylic acid;quinoline?
The IUPAC name of naphthalene-1,4,5,8-tetracarboxylic acid;quinoline (CID 139144909) is naphthalene-1,4,5,8-tetracarboxylic acid;quinoline.
What is the SMILES notation for naphthalene-1,4,5,8-tetracarboxylic acid;quinoline?
The canonical SMILES for naphthalene-1,4,5,8-tetracarboxylic acid;quinoline is O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of naphthalene-1,4,5,8-tetracarboxylic acid;quinoline?
The InChIKey is RATISASTKDZOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8.4C9H7N/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*1-2-6-9-8(4-1)5-3-7-10-9/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);4*1-7H.
What are the key properties of naphthalene-1,4,5,8-tetracarboxylic acid;quinoline?
naphthalene-1,4,5,8-tetracarboxylic acid;quinoline has a molecular weight of 820.86 g/mol, XLogP of 10.57, 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;quinoline is sourced from PubChem (CID 139144909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).