4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid

C32H18N4O4 — CID 118448774

IUPAC4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(-c2ccc3ccc4cccnc4c3n2)cc1-c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C32H18N4O4/c37-31(38)23-16-24(32(39)40)22(26-12-10-20-8-6-18-4-2-14-34-28(18)30(20)36-26)15-21(23)25-11-9-19-7-5-17-3-1-13-33-27(17)29(19)35-25/h1-16H,(H,37,38)(H,39,40)
InChIKeyMQEAZOJQTBCVKM-UHFFFAOYSA-N
MW522.52 g/mol
LogP6.61
Rot. Bonds4

About 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid

4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 118448774) has the molecular formula C32H18N4O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID118448774
Molecular FormulaC32H18N4O4
Molecular Weight522.52 g/mol
Exact Mass522.13
IUPAC Name4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(-c2ccc3ccc4cccnc4c3n2)cc1-c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C32H18N4O4/c37-31(38)23-16-24(32(39)40)22(26-12-10-20-8-6-18-4-2-14-34-28(18)30(20)36-26)15-21(23)25-11-9-19-7-5-17-3-1-13-33-27(17)29(19)35-25/h1-16H,(H,37,38)(H,39,40)
InChIKeyMQEAZOJQTBCVKM-UHFFFAOYSA-N
XLogP6.61
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
quinoline-7,8-dicarboxylic acid
CID 19101920
tris(2-carboxyphenolate);lanthanum(3+);1,10-phenanthroline
CID 139240156
palladium;quinoline-8-carboxylic acid
CID 174945118
8-chloroquinoline-7-carboxylic acid
CID 70925417
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
dichlorocopper;hydrogen peroxide;1,10-phenanthroline
CID 158916437
ethane;ethene;1,10-phenanthroline-2-carboxylic acid
CID 145372120
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
europium;tris(2-(4-methylbenzoyl)benzoic acid);1,10-phenanthroline
CID 58978734
[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate
CID 130369744

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid (CID 118448774) is 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(-c2ccc3ccc4cccnc4c3n2)cc1-c1ccc2ccc3cccnc3c2n1.
What is the InChIKey of 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is MQEAZOJQTBCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4O4/c37-31(38)23-16-24(32(39)40)22(26-12-10-20-8-6-18-4-2-14-34-28(18)30(20)36-26)15-21(23)25-11-9-19-7-5-17-3-1-13-33-27(17)29(19)35-25/h1-16H,(H,37,38)(H,39,40).
What are the key properties of 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid?
4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 522.52 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118448774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).