tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium

C51H39N9Ru — CID 20805485

IUPACtris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium
SMILESCn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.[Ru]
InChIInChI=1S/3C17H13N3.Ru/c3*1-20-16-9-5-4-8-14(16)19-17(20)15-10-12-6-2-3-7-13(12)11-18-15;/h3*2-11H,1H3;
InChIKeyUTUFTCFEPGHMTG-UHFFFAOYSA-N
MW879.01 g/mol
LogP11.36
Rot. Bonds3

About tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium

tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium (PubChem CID 20805485) has the molecular formula C51H39N9Ru and a molecular weight of 879.01 g/mol. Its IUPAC name is tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium.

Molecular Properties

Compound Nametris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium
PubChem CID20805485
Molecular FormulaC51H39N9Ru
Molecular Weight879.01 g/mol
Exact Mass879.24
IUPAC Nametris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium
SMILESCn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.[Ru]
InChIInChI=1S/3C17H13N3.Ru/c3*1-20-16-9-5-4-8-14(16)19-17(20)15-10-12-6-2-3-7-13(12)11-18-15;/h3*2-11H,1H3;
InChIKeyUTUFTCFEPGHMTG-UHFFFAOYSA-N
XLogP11.36
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.01
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole
CID 123701571
iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
CID 140806339
iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 153458320
2-[2-[4-(4-Fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
CID 155185989
2-[2-[4-(4-Fluorophenyl)-6-[2-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole
CID 155186034
2-(1,2-Diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;2-imidazol-3-id-2-ylpyridine;hexakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;hexakis(1-phenylisoquinoline);2-pyrazol-2-id-3-ylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157078080
CID 157083796
CID 157083796
2-(3-benzylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-cyclohexyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;1-(2,6-dimethyl-4-phenylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;hexakis(iridium);9-(3-methylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;9-(2,2,2-trifluoroethyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 157189782
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(1-methyl-3-(3-methylbenzene-6-id-1-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157210879
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-imidazol-3-ium-2-ide);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157265530
nonakis(iridium);3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-(2-methylphenyl)-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-(2-methyl-3-phenylphenyl)-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;3-(2-methylphenyl)-1-phenyl-4-(trifluoromethyl)-2H-benzimidazol-2-ide;1-(2-methylphenyl)-3-phenyl-7-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-(2-propan-2-ylphenyl)-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-(2-propan-2-ylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(2-propan-2-ylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide
CID 157315789
5-(4-tert-butylphenyl)-7-hexyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-(4-fluorobenzene-6-id-1-yl)-1-[4-(4-hexylphenyl)-2,6-dimethylphenyl]imidazole;1-[4-(4-hexylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-[4-(4-hexylphenyl)-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]imidazole;pentakis(iridium);7-pentyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 157324806

Frequently Asked Questions

What is the IUPAC name of tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?
The IUPAC name of tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium (CID 20805485) is tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium.
What is the SMILES notation for tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?
The canonical SMILES for tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium is Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.[Ru].
What is the InChIKey of tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?
The InChIKey is UTUFTCFEPGHMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H13N3.Ru/c3*1-20-16-9-5-4-8-14(16)19-17(20)15-10-12-6-2-3-7-13(12)11-18-15;/h3*2-11H,1H3;.
What are the key properties of tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?
tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium has a molecular weight of 879.01 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium is sourced from PubChem (CID 20805485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).