methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium

C40H31N9O2Ru — CID 140599363

IUPACmethyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCOC(=O)c1ccc(-c2cn(-c3ccnc(-c4ccccn4)c3)nn2)cc1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H15N5O2.2C10H8N2.Ru/c1-27-20(26)15-7-5-14(6-8-15)19-13-25(24-23-19)16-9-11-22-18(12-16)17-4-2-3-10-21-17;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-13H,1H3;2*1-8H;
InChIKeyASTIOPQEFOLWBA-UHFFFAOYSA-N
MW770.82 g/mol
LogP7.46
Rot. Bonds6

About methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium

methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 140599363) has the molecular formula C40H31N9O2Ru and a molecular weight of 770.82 g/mol. Its IUPAC name is methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

Compound Namemethyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium
PubChem CID140599363
Molecular FormulaC40H31N9O2Ru
Molecular Weight770.82 g/mol
Exact Mass771.16
IUPAC Namemethyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCOC(=O)c1ccc(-c2cn(-c3ccnc(-c4ccccn4)c3)nn2)cc1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H15N5O2.2C10H8N2.Ru/c1-27-20(26)15-7-5-14(6-8-15)19-13-25(24-23-19)16-9-11-22-18(12-16)17-4-2-3-10-21-17;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-13H,1H3;2*1-8H;
InChIKeyASTIOPQEFOLWBA-UHFFFAOYSA-N
XLogP7.46
TPSA134.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.82
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium with MolForge

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Related Compounds

(S)-methyl 3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-5H-pyrido[3,2-b]indole-7-carboxylate
CID 118196442
5-(4-Methoxycarbonylphenyl)-10,15,20-tris(4-pyridyl)porphyrin
CID 135531104
Methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426459
Methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196532
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
CID 169055346
Methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate
CID 102529131
Methyl 4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzoate
CID 137267085
pyridine(tetramethyl 4,4',4'',4'''-porphyrin-5,10,15,20-tetrabenzoato)zinc(II)
CID 139059752
mu-Terephthalato-bis[bis(2,2'-bipyridine)copper(II)] diperchlorate dihydrate
CID 139067420
Bis(2,2'-bipyridine-kappa^2^N,N')(4-methylbenzoato-kappa^2^O,O')copper(II) iodide hemihydrate
CID 139075222
[tris(2,2'-bipyridine-4,4'-diamine)nickel(II)] diphenyl-4,4'-dicarboxylate dimethylformamide clathrate
CID 139145953
methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 139251003

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium?
The IUPAC name of methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium (CID 140599363) is methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium.
What is the SMILES notation for methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium?
The canonical SMILES for methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium is COC(=O)c1ccc(-c2cn(-c3ccnc(-c4ccccn4)c3)nn2)cc1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium?
The InChIKey is ASTIOPQEFOLWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2.2C10H8N2.Ru/c1-27-20(26)15-7-5-14(6-8-15)19-13-25(24-23-19)16-9-11-22-18(12-16)17-4-2-3-10-21-17;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-13H,1H3;2*1-8H;.
What are the key properties of methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium?
methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 770.82 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 140599363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).