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

C34H46ClN2OPRu- — CID 153489756

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

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane (PubChem CID 153489756) has the molecular formula C34H46ClN2OPRu- and a molecular weight of 666.25 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane
• PubChem CID: 153489756
• Molecular Formula: C34H46ClN2OPRu-
• Molecular Weight: 666.25 g/mol
• Exact Mass: 666.21
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane
• SMILES: Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Oc1ccccc1/C=[Ru]\Cl.PC1CCCCC1
• InChI: InChI=1S/C21H27N2.C7H6O.C6H13P.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;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;/h9-13H,7-8H2,1-6H3;1-5,8H;6H,1-5,7H2;1H;/q-1;;;;+1/p-1
• InChIKey: PDOQTEUXOFIPDO-UHFFFAOYSA-M
• XLogP: 8.96
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.25
LogP ≤ 5	8.96
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;cyclohexylphosphane?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane (CID 153489756) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane.

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

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Oc1ccccc1/C=[Ru]\Cl.PC1CCCCC1.

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

The InChIKey is PDOQTEUXOFIPDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N2.C7H6O.C6H13P.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;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;/h9-13H,7-8H2,1-6H3;1-5,8H;6H,1-5,7H2;1H;/q-1;;;;+1/p-1.

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

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[(2-hydroxyphenyl)methylidene]ruthenium;cyclohexylphosphane has a molecular weight of 666.25 g/mol, XLogP of 8.96, 3 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;cyclohexylphosphane is sourced from PubChem (CID 153489756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).