cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)

C34H49Cl2FeNOP3Ru-3 — CID 11985403

IUPACcyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)
SMILESCC(C)C1COC(c2ccc[c-]2[PH+](c2ccccc2)c2ccccc2)=N1.C[PH+](C)C.C[PH+](C)C.Cl[Ru]Cl.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H24NOP.C5H5.2C3H9P.2ClH.Fe.Ru/c1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;2*1-4(2)3;;;;/h3-15,17,21,26H,16H2,1-2H3;1-5H;2*1-3H3;2*1H;;/q;-5;;;;;;+2
InChIKeyHKUJQZRRAQXPRE-UHFFFAOYSA-N
MW808.51 g/mol
LogP8.66
Rot. Bonds5

About cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)

cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium) (PubChem CID 11985403) has the molecular formula C34H49Cl2FeNOP3Ru-3 and a molecular weight of 808.51 g/mol. Its IUPAC name is cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium).

Molecular Properties

Compound Namecyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)
PubChem CID11985403
Molecular FormulaC34H49Cl2FeNOP3Ru-3
Molecular Weight808.51 g/mol
Exact Mass808.08
IUPAC Namecyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)
SMILESCC(C)C1COC(c2ccc[c-]2[PH+](c2ccccc2)c2ccccc2)=N1.C[PH+](C)C.C[PH+](C)C.Cl[Ru]Cl.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H24NOP.C5H5.2C3H9P.2ClH.Fe.Ru/c1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;2*1-4(2)3;;;;/h3-15,17,21,26H,16H2,1-2H3;1-5H;2*1-3H3;2*1H;;/q;-5;;;;;;+2
InChIKeyHKUJQZRRAQXPRE-UHFFFAOYSA-N
XLogP8.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.51
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)?
The IUPAC name of cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium) (CID 11985403) is cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium).
What is the SMILES notation for cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)?
The canonical SMILES for cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium) is CC(C)C1COC(c2ccc[c-]2[PH+](c2ccccc2)c2ccccc2)=N1.C[PH+](C)C.C[PH+](C)C.Cl[Ru]Cl.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)?
The InChIKey is HKUJQZRRAQXPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24NOP.C5H5.2C3H9P.2ClH.Fe.Ru/c1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;2*1-4(2)3;;;;/h3-15,17,21,26H,16H2,1-2H3;1-5H;2*1-3H3;2*1H;;/q;-5;;;;;;+2.
What are the key properties of cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium)?
cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium) has a molecular weight of 808.51 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;dichlororuthenium;diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-2,4-dien-1-yl]phosphanium;iron;bis(trimethylphosphanium) is sourced from PubChem (CID 11985403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).