bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate

C60H76Cl2F12N4O14P2Ru2 — CID 139240859

IUPACbis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru+].Cl[Ru+].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/2C20H24N2O7.2C10H14.2ClH.2F6P.2Ru/c2*23-19(17-3-1-5-21-15-17)28-13-11-26-9-7-25-8-10-27-12-14-29-20(24)18-4-2-6-22-16-18;2*1-8(2)10-6-4-9(3)5-7-10;;;2*1-7(2,3,4,5)6;;/h2*1-6,15-16H,7-14H2;2*4-8H,1-3H3;2*1H;;;;/q;;;;;;2*-1;2*+2/p-2
InChIKeyMETHETDMLDZSJC-UHFFFAOYSA-L
MW1640.25 g/mol
LogP17.46
Rot. Bonds30

About bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate

bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate (PubChem CID 139240859) has the molecular formula C60H76Cl2F12N4O14P2Ru2 and a molecular weight of 1640.25 g/mol. Its IUPAC name is bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate.

Molecular Properties

Compound Namebis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate
PubChem CID139240859
Molecular FormulaC60H76Cl2F12N4O14P2Ru2
Molecular Weight1640.25 g/mol
Exact Mass1640.21
IUPAC Namebis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru+].Cl[Ru+].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/2C20H24N2O7.2C10H14.2ClH.2F6P.2Ru/c2*23-19(17-3-1-5-21-15-17)28-13-11-26-9-7-25-8-10-27-12-14-29-20(24)18-4-2-6-22-16-18;2*1-8(2)10-6-4-9(3)5-7-10;;;2*1-7(2,3,4,5)6;;/h2*1-6,15-16H,7-14H2;2*4-8H,1-3H3;2*1H;;;;/q;;;;;;2*-1;2*+2/p-2
InChIKeyMETHETDMLDZSJC-UHFFFAOYSA-L
XLogP17.46
TPSA212.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.25
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Niceritrol
CID 4476
Glucitol hexanicotinate, hydrochloride
CID 3058385
Monoethylene glycol monomethylether silver triflate
CID 139196400
Silver triflatre monomethyl diethylene glycol
CID 139196401
Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride
CID 67108180
Erythritol tetranicotinate
CID 53837594
[3-(Pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
CID 101248686
bis([(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium);ethyl acetate;tetrakis(pyridine-3-carboxylate)
CID 139064696
Trisester
CID 139190066
Bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate
CID 139240840
Bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate
CID 139240841

Frequently Asked Questions

What is the IUPAC name of bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate?
The IUPAC name of bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate (CID 139240859) is bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate.
What is the SMILES notation for bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate?
The canonical SMILES for bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate is Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru+].Cl[Ru+].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate?
The InChIKey is METHETDMLDZSJC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H24N2O7.2C10H14.2ClH.2F6P.2Ru/c2*23-19(17-3-1-5-21-15-17)28-13-11-26-9-7-25-8-10-27-12-14-29-20(24)18-4-2-6-22-16-18;2*1-8(2)10-6-4-9(3)5-7-10;;;2*1-7(2,3,4,5)6;;/h2*1-6,15-16H,7-14H2;2*4-8H,1-3H3;2*1H;;;;/q;;;;;;2*-1;2*+2/p-2.
What are the key properties of bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate?
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate has a molecular weight of 1640.25 g/mol, XLogP of 17.46, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);bis(2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate);dihexafluorophosphate is sourced from PubChem (CID 139240859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).