1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium

C46H49ClN2OPRu — CID 162463414

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium (PubChem CID 162463414) has the molecular formula C46H49ClN2OPRu and a molecular weight of 813.41 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium
• PubChem CID: 162463414
• Molecular Formula: C46H49ClN2OPRu
• Molecular Weight: 813.41 g/mol
• Exact Mass: 813.23
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium
• SMILES: Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Oc1ccccc1/C=[Ru]/Cl.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H27N2.C18H15P.C7H6O.ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)8;;/h9-13H,7-8H2,1-6H3;1-15H;1-5,8H;1H;/q-1;;;;+1
• InChIKey: ODQFOTAEHLOCJZ-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.41
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium (CID 162463414) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Oc1ccccc1/C=[Ru]/Cl.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium?

The InChIKey is ODQFOTAEHLOCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2.C18H15P.C7H6O.ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)8;;/h9-13H,7-8H2,1-6H3;1-15H;1-5,8H;1H;/q-1;;;;+1.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium has a molecular weight of 813.41 g/mol, XLogP of 9.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;triphenylphosphanium is sourced from PubChem (CID 162463414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).