2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide

C45H54ClN3ORu- — CID 161396240

About 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide

2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide (PubChem CID 161396240) has the molecular formula C45H54ClN3ORu- and a molecular weight of 789.47 g/mol. Its IUPAC name is 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide.

Molecular Properties

• Compound Name: 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide
• PubChem CID: 161396240
• Molecular Formula: C45H54ClN3ORu-
• Molecular Weight: 789.47 g/mol
• Exact Mass: 789.30
• IUPAC Name: 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide
• SMILES: Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl/[Ru]=C/c1ccccc1.Oc1ccccc1/C=N/C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C21H27N2.C17H21NO.C7H6.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;19-16-4-2-1-3-15(16)11-18-17-8-12-5-13(9-17)7-14(6-12)10-17;1-7-5-3-2-4-6-7;;/h9-13H,7-8H2,1-6H3;1-4,11-14,19H,5-10H2;1-6H;1H;/q-1;;;;+1/p-1/b;18-11+
• InChIKey: BVGVHNGLBIDZGQ-XFGZXXNWSA-M
• XLogP: 10.84
• TPSA: 39.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.47
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The IUPAC name of 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide (CID 161396240) is 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide.

What is the SMILES notation for 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The canonical SMILES for 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl/[Ru]=C/c1ccccc1.Oc1ccccc1/C=N/C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide?

The InChIKey is BVGVHNGLBIDZGQ-XFGZXXNWSA-M. The full InChI is InChI=1S/C21H27N2.C17H21NO.C7H6.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;19-16-4-2-1-3-15(16)11-18-17-8-12-5-13(9-17)7-14(6-12)10-17;1-7-5-3-2-4-6-7;;/h9-13H,7-8H2,1-6H3;1-4,11-14,19H,5-10H2;1-6H;1H;/q-1;;;;+1/p-1/b;18-11+;;;.

What are the key properties of 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide?

2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide has a molecular weight of 789.47 g/mol, XLogP of 10.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyliminomethyl)phenol;benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide is sourced from PubChem (CID 161396240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).