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

C36H44Cl4N2O5Ru2 — CID 139240841

IUPACbis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.O=C(OCCOCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C16H16N2O5.2C10H14.4ClH.2Ru/c19-15(13-3-1-5-17-11-13)22-9-7-21-8-10-23-16(20)14-4-2-6-18-12-14;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-6,11-12H,7-10H2;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyDREIWHAFVJFKHQ-UHFFFAOYSA-J
MW928.71 g/mol
LogP10.50
Rot. Bonds10

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

bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate (PubChem CID 139240841) has the molecular formula C36H44Cl4N2O5Ru2 and a molecular weight of 928.71 g/mol. Its IUPAC name is bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Namebis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate
PubChem CID139240841
Molecular FormulaC36H44Cl4N2O5Ru2
Molecular Weight928.71 g/mol
Exact Mass928.01
IUPAC Namebis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.O=C(OCCOCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C16H16N2O5.2C10H14.4ClH.2Ru/c19-15(13-3-1-5-17-11-13)22-9-7-21-8-10-23-16(20)14-4-2-6-18-12-14;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-6,11-12H,7-10H2;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyDREIWHAFVJFKHQ-UHFFFAOYSA-J
XLogP10.50
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.71
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Hepronicate
CID 3588
1-[2-(4-Biphenylyl)-1-methyl-2-oxoethyl]-3-(ethoxycarbonyl)pyridinium bromide
CID 2847117
5-Methyl-2-(1-methylethyl)cyclohexyl 3-pyridinecarboxylate
CID 67659967
Ethane-1,2-diyl bis(pyridine-3-carboxylate)
CID 19221
Nicotinic acid, alpha-phenylbenzyl ester
CID 59073
Nicotinic acid, pentamethylene ester
CID 59179
Nicotinic acid, tetramethylene ester
CID 59189
2,2,7,7-Tetramethyloctane-1,8-diyl dipyridine-3-carboxylate
CID 3069673
2,2,8,8-Tetramethylnonane-1,9-diyl dipyridine-3-carboxylate
CID 3069675
2,2,9,9-Tetramethyldecane-1,10-diyl dipyridine-3-carboxylate
CID 3069676
2,2,10,10-Tetramethylundecane-1,11-diyl dipyridine-3-carboxylate
CID 3069677
3-Pyridinecarboxylic acid, 2,2,11,11-tetramethyl-1,12-dodecanediyl ester
CID 3069678

Frequently Asked Questions

What is the IUPAC name of bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate?
The IUPAC name of bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate (CID 139240841) is bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate.
What is the SMILES notation for bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate?
The canonical SMILES for bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate is Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.O=C(OCCOCCOC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate?
The InChIKey is DREIWHAFVJFKHQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H16N2O5.2C10H14.4ClH.2Ru/c19-15(13-3-1-5-17-11-13)22-9-7-21-8-10-23-16(20)14-4-2-6-18-12-14;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-6,11-12H,7-10H2;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-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate?
bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate has a molecular weight of 928.71 g/mol, XLogP of 10.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichlororuthenium);bis(1-methyl-4-propan-2-ylbenzene);2-[2-(pyridine-3-carbonyloxy)ethoxy]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 139240841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).