4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium

C43H36N8O2Ru — CID 143820920

IUPAC4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCCC.O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H12N4O2.2C10H8N2.C3H8.Ru/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;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-2;/h1-10H,(H,23,24)(H,25,26);2*1-8H;3H2,1-2H3;
InChIKeyKJWIHPGKDNVFTB-UHFFFAOYSA-N
MW797.89 g/mol
LogP9.73
Rot. Bonds4

About 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 143820920) has the molecular formula C43H36N8O2Ru and a molecular weight of 797.89 g/mol. Its IUPAC name is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

Compound Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium
PubChem CID143820920
Molecular FormulaC43H36N8O2Ru
Molecular Weight797.89 g/mol
Exact Mass798.20
IUPAC Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCCC.O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H12N4O2.2C10H8N2.C3H8.Ru/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;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-2;/h1-10H,(H,23,24)(H,25,26);2*1-8H;3H2,1-2H3;
InChIKeyKJWIHPGKDNVFTB-UHFFFAOYSA-N
XLogP9.73
TPSA143.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.89
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
CID 46865048
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine;2-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-2-ylethyl)-7H-purin-6-amine;N-[2-[4-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine;N-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 157755552
CID 159600543
CID 159600543
4,7-di(butan-2-yl)-1,10-phenanthroline;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;4-(2,2-dimethylpropyl)pyridine-2-carboxylic acid;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;propane;ruthenium;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 160344475
4-[3-(4-Fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid
CID 175549855
2-(3-Carboxyphenyl)imidazo[4,5-f]-1,10-phenanthroline
CID 58250257
2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid
CID 102197263
Bis(acetato-kappaO)bis{2-[4-(pyridin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-kappa^2^N,N'}cadmium(II)
CID 139048044
(Benzene-1,2-dicarboxylato)bis[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol]manganese(II)
CID 139070438
Adipatobis(2-phenyl-1H-1,3,7,8,-tetraazacyclopenta[l]phenanthrene)manganese(II) dihydrate
CID 139070747
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;trihydrate
CID 139142318
bis(europium(3+));bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);hexaacetate
CID 139205160

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium?
The IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium (CID 143820920) is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium.
What is the SMILES notation for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium?
The canonical SMILES for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium is CCC.O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium?
The InChIKey is KJWIHPGKDNVFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2.2C10H8N2.C3H8.Ru/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;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-2;/h1-10H,(H,23,24)(H,25,26);2*1-8H;3H2,1-2H3;.
What are the key properties of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium?
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;propane;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 797.89 g/mol, XLogP of 9.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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;propane;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 143820920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).