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

C40H52Cl4N2O7Ru2 — CID 139240843

IUPACbis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C20H24N2O7.2C10H14.4ClH.2Ru/c23-19(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;;;;;;/h1-6,15-16H,7-14H2;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyIYAPOBRNDFNVND-UHFFFAOYSA-J
MW1016.81 g/mol
LogP10.53
Rot. Bonds16

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

bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate (PubChem CID 139240843) has the molecular formula C40H52Cl4N2O7Ru2 and a molecular weight of 1016.81 g/mol. Its IUPAC name is bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Namebis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate
PubChem CID139240843
Molecular FormulaC40H52Cl4N2O7Ru2
Molecular Weight1016.81 g/mol
Exact Mass1016.06
IUPAC Namebis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C20H24N2O7.2C10H14.4ClH.2Ru/c23-19(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;;;;;;/h1-6,15-16H,7-14H2;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyIYAPOBRNDFNVND-UHFFFAOYSA-J
XLogP10.53
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.81
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
triphenyl-[3-[2-(pyridine-3-carbonyloxy)ethoxy]propyl]phosphanium
CID 169012695
heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
(111C)methyl pyridine-3-carboxylate
CID 11309537
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
2-oxopropyl pyridine-3-carboxylate
CID 69192363
[(1R)-1-(4-chlorophenyl)-2-methylpropyl] pyridine-3-carboxylate
CID 76958497
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide;dihydrochloride
CID 119526338

Frequently Asked Questions

What is the IUPAC name of bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?
The IUPAC name of bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate (CID 139240843) is bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate.
What is the SMILES notation for bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?
The canonical SMILES for bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate is Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.O=C(OCCOCCOCCOCCOC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?
The InChIKey is IYAPOBRNDFNVND-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H24N2O7.2C10H14.4ClH.2Ru/c23-19(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;;;;;;/h1-6,15-16H,7-14H2;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4.
What are the key properties of bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?
bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate has a molecular weight of 1016.81 g/mol, XLogP of 10.53, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-[2-[2-(pyridine-3-carbonyloxy)ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 139240843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).