1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium

C40H47Cl2FN3O2Ru- — CID 58350315

IUPAC1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium
SMILESCC(C)OC(=O)CN(Cc1ccc(F)cc1C=[Ru](Cl)Cl)c1ccccc1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C19H20FNO2.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)23-19(22)13-21(18-7-5-4-6-8-18)12-16-9-10-17(20)11-15(16)3;;;/h9-13H,7-8H2,1-6H3;3-11,14H,12-13H2,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeySUIYIRNHARGAKI-UHFFFAOYSA-L
MW792.81 g/mol
LogP9.84
Rot. Bonds9

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium (PubChem CID 58350315) has the molecular formula C40H47Cl2FN3O2Ru- and a molecular weight of 792.81 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium
PubChem CID58350315
Molecular FormulaC40H47Cl2FN3O2Ru-
Molecular Weight792.81 g/mol
Exact Mass792.21
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium
SMILESCC(C)OC(=O)CN(Cc1ccc(F)cc1C=[Ru](Cl)Cl)c1ccccc1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C19H20FNO2.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)23-19(22)13-21(18-7-5-4-6-8-18)12-16-9-10-17(20)11-15(16)3;;;/h9-13H,7-8H2,1-6H3;3-11,14H,12-13H2,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeySUIYIRNHARGAKI-UHFFFAOYSA-L
XLogP9.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.81
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium (CID 58350315) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium is CC(C)OC(=O)CN(Cc1ccc(F)cc1C=[Ru](Cl)Cl)c1ccccc1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium?
The InChIKey is SUIYIRNHARGAKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C19H20FNO2.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)23-19(22)13-21(18-7-5-4-6-8-18)12-16-9-10-17(20)11-15(16)3;;;/h9-13H,7-8H2,1-6H3;3-11,14H,12-13H2,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium?
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium has a molecular weight of 792.81 g/mol, XLogP of 9.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium is sourced from PubChem (CID 58350315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).