4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate

C20H18N4O5 — CID 139142318

IUPAC4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate
SMILESO.O.O.O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C20H12N4O2.3H2O/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16;;;/h1-10H,(H,23,24)(H,25,26);3*1H2
InChIKeyMOJKJQXIIVKGPF-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.55
Rot. Bonds2

About 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate (PubChem CID 139142318) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate.

Molecular Properties

Compound Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate
PubChem CID139142318
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate
SMILESO.O.O.O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C20H12N4O2.3H2O/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16;;;/h1-10H,(H,23,24)(H,25,26);3*1H2
InChIKeyMOJKJQXIIVKGPF-UHFFFAOYSA-N
XLogP1.55
TPSA186.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 10619549
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
5-(3-Chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316958

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate?
The IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate (CID 139142318) is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate.
What is the SMILES notation for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate?
The canonical SMILES for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate is O.O.O.O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.
What is the InChIKey of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate?
The InChIKey is MOJKJQXIIVKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2.3H2O/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16;;;/h1-10H,(H,23,24)(H,25,26);3*1H2.
What are the key properties of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate?
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate has a molecular weight of 394.39 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate is sourced from PubChem (CID 139142318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).