dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium

C33H49Cl2FNOPRu+2 — CID 58350369

IUPACdichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C[OH+]c1ccccc1NCc1ccc(F)cc1C=[Ru](Cl)Cl
InChIInChI=1S/C18H33P.C15H14FNO.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-9-13(16)8-7-12(11)10-17-14-5-3-4-6-15(14)18-2;;;/h16-18H,1-15H2;1,3-9,17H,10H2,2H3;2*1H;/q;;;;+2
InChIKeyRQBIOCVCUMXSHL-UHFFFAOYSA-N
MW697.71 g/mol
LogP10.58
Rot. Bonds8

About dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium

dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium (PubChem CID 58350369) has the molecular formula C33H49Cl2FNOPRu+2 and a molecular weight of 697.71 g/mol. Its IUPAC name is dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium.

Molecular Properties

Compound Namedichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium
PubChem CID58350369
Molecular FormulaC33H49Cl2FNOPRu+2
Molecular Weight697.71 g/mol
Exact Mass697.19
IUPAC Namedichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C[OH+]c1ccccc1NCc1ccc(F)cc1C=[Ru](Cl)Cl
InChIInChI=1S/C18H33P.C15H14FNO.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-9-13(16)8-7-12(11)10-17-14-5-3-4-6-15(14)18-2;;;/h16-18H,1-15H2;1,3-9,17H,10H2,2H3;2*1H;/q;;;;+2
InChIKeyRQBIOCVCUMXSHL-UHFFFAOYSA-N
XLogP10.58
TPSA24.83 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium?
The IUPAC name of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium (CID 58350369) is dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium.
What is the SMILES notation for dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium?
The canonical SMILES for dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C[OH+]c1ccccc1NCc1ccc(F)cc1C=[Ru](Cl)Cl.
What is the InChIKey of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium?
The InChIKey is RQBIOCVCUMXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33P.C15H14FNO.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-9-13(16)8-7-12(11)10-17-14-5-3-4-6-15(14)18-2;;;/h16-18H,1-15H2;1,3-9,17H,10H2,2H3;2*1H;/q;;;;+2.
What are the key properties of dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium?
dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium has a molecular weight of 697.71 g/mol, XLogP of 10.58, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;tricyclohexylphosphanium is sourced from PubChem (CID 58350369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).