dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)

C44H82Cl2P2Ru+2 — CID 23520459

IUPACdichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)
SMILESC/C=C/CCCCC=[Ru](Cl)Cl.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/2C18H33P.C8H14.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-8-6-4-2;;;/h2*16-18H,1-15H2;1,4,6H,3,5,7-8H2,2H3;2*1H;/q;;;;;+2/b;;6-4+;;;
InChIKeyBUAKQXUKDUIQEQ-JYWYIHAMSA-N
MW845.06 g/mol
LogP16.25
Rot. Bonds11

About dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)

dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium) (PubChem CID 23520459) has the molecular formula C44H82Cl2P2Ru+2 and a molecular weight of 845.06 g/mol. Its IUPAC name is dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium).

Molecular Properties

Compound Namedichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)
PubChem CID23520459
Molecular FormulaC44H82Cl2P2Ru+2
Molecular Weight845.06 g/mol
Exact Mass844.43
IUPAC Namedichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)
SMILESC/C=C/CCCCC=[Ru](Cl)Cl.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/2C18H33P.C8H14.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-8-6-4-2;;;/h2*16-18H,1-15H2;1,4,6H,3,5,7-8H2,2H3;2*1H;/q;;;;;+2/b;;6-4+;;;
InChIKeyBUAKQXUKDUIQEQ-JYWYIHAMSA-N
XLogP16.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)?
The IUPAC name of dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium) (CID 23520459) is dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium).
What is the SMILES notation for dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)?
The canonical SMILES for dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium) is C/C=C/CCCCC=[Ru](Cl)Cl.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)?
The InChIKey is BUAKQXUKDUIQEQ-JYWYIHAMSA-N. The full InChI is InChI=1S/2C18H33P.C8H14.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-8-6-4-2;;;/h2*16-18H,1-15H2;1,4,6H,3,5,7-8H2,2H3;2*1H;/q;;;;;+2/b;;6-4+;;;.
What are the key properties of dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium)?
dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium) has a molecular weight of 845.06 g/mol, XLogP of 16.25, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(E)-oct-6-enylidene]ruthenium;bis(tricyclohexylphosphanium) is sourced from PubChem (CID 23520459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).