3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium

C34H24N2O6 — CID 139200123

IUPAC3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium
SMILESO=C(O)c1cc2ccccc2cc1O.O=C(O)c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.2C11H8O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-8H;2*1-6,12H,(H,13,14)
InChIKeyIBNSCMBHCGJNLI-UHFFFAOYSA-N
MW556.57 g/mol
LogP6.06
Rot. Bonds2

About 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium

3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium (PubChem CID 139200123) has the molecular formula C34H24N2O6 and a molecular weight of 556.57 g/mol. Its IUPAC name is 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium.

Molecular Properties

Compound Name3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium
PubChem CID139200123
Molecular FormulaC34H24N2O6
Molecular Weight556.57 g/mol
Exact Mass556.16
IUPAC Name3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium
SMILESO=C(O)c1cc2ccccc2cc1O.O=C(O)c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.2C11H8O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-8H;2*1-6,12H,(H,13,14)
InChIKeyIBNSCMBHCGJNLI-UHFFFAOYSA-N
XLogP6.06
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium?
The IUPAC name of 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium (CID 139200123) is 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium.
What is the SMILES notation for 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium?
The canonical SMILES for 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium is O=C(O)c1cc2ccccc2cc1O.O=C(O)c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium?
The InChIKey is IBNSCMBHCGJNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.2C11H8O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-8H;2*1-6,12H,(H,13,14).
What are the key properties of 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium?
3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium has a molecular weight of 556.57 g/mol, XLogP of 6.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium is sourced from PubChem (CID 139200123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).