octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate

C38H46B4F16N12O4Ru2 — CID 139136377

IUPACoctakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
SMILESC(#Cc1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O.O.O.O.[Ru+2].[Ru+2]
InChIInChI=1S/C22H14N4.8C2H3N.4BF4.4H2O.2Ru/c1-3-15-23-19(9-1)21-11-5-7-17(25-21)13-14-18-8-6-12-22(26-18)20-10-2-4-16-24-20;8*1-2-3;4*2-1(3,4)5;;;;;;/h1-12,15-16H;8*1H3;;;;;4*1H2;;/q;;;;;;;;;4*-1;;;;;2*+2
InChIKeyAWOJWNZFAPCKTM-UHFFFAOYSA-N
MW1284.22 g/mol
LogP10.14
Rot. Bonds2

About octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate

octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate (PubChem CID 139136377) has the molecular formula C38H46B4F16N12O4Ru2 and a molecular weight of 1284.22 g/mol. Its IUPAC name is octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate.

Molecular Properties

Compound Nameoctakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
PubChem CID139136377
Molecular FormulaC38H46B4F16N12O4Ru2
Molecular Weight1284.22 g/mol
Exact Mass1286.20
IUPAC Nameoctakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
SMILESC(#Cc1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O.O.O.O.[Ru+2].[Ru+2]
InChIInChI=1S/C22H14N4.8C2H3N.4BF4.4H2O.2Ru/c1-3-15-23-19(9-1)21-11-5-7-17(25-21)13-14-18-8-6-12-22(26-18)20-10-2-4-16-24-20;8*1-2-3;4*2-1(3,4)5;;;;;;/h1-12,15-16H;8*1H3;;;;;4*1H2;;/q;;;;;;;;;4*-1;;;;;2*+2
InChIKeyAWOJWNZFAPCKTM-UHFFFAOYSA-N
XLogP10.14
TPSA367.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.22
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
2-pyridin-2-ylpyridine tetrafluoroborate
CID 87562817
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine);bis(ruthenium(2+));tetrahexafluorophosphate
CID 139184896
bis(acetonitrile);pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139133343
acetonitrile;2,6-dipyridin-2-ylpyridine;4-ethynyl-2,6-dipyridin-2-ylpyridine;ruthenium(2+);diperchlorate
CID 139139277
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
2,6-dipyridin-2-ylpyridine;trichlorovanadium
CID 20784145
2,6-dipyridin-2-ylpyridine;iridium(3+);tricyanide
CID 58672256
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate
CID 139162758
2,6-dipyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(3+);chloride;dihexafluorophosphate
CID 138455536
acetonitrile;2,6-dipyridin-2-ylpyridine;osmium;2-phenyl-4,5-dihydro-1,3-oxazole;hexafluorophosphate
CID 71715009

Frequently Asked Questions

What is the IUPAC name of octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate?
The IUPAC name of octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate (CID 139136377) is octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate.
What is the SMILES notation for octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate?
The canonical SMILES for octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate is C(#Cc1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O.O.O.O.[Ru+2].[Ru+2].
What is the InChIKey of octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate?
The InChIKey is AWOJWNZFAPCKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4.8C2H3N.4BF4.4H2O.2Ru/c1-3-15-23-19(9-1)21-11-5-7-17(25-21)13-14-18-8-6-12-22(26-18)20-10-2-4-16-24-20;8*1-2-3;4*2-1(3,4)5;;;;;;/h1-12,15-16H;8*1H3;;;;;4*1H2;;/q;;;;;;;;;4*-1;;;;;2*+2.
What are the key properties of octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate?
octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate has a molecular weight of 1284.22 g/mol, XLogP of 10.14, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate is sourced from PubChem (CID 139136377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).