1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium

C36H40Cl2N3Ru- — CID 58543538

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium (PubChem CID 58543538) has the molecular formula C36H40Cl2N3Ru- and a molecular weight of 686.71 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium
• PubChem CID: 58543538
• Molecular Formula: C36H40Cl2N3Ru-
• Molecular Weight: 686.71 g/mol
• Exact Mass: 686.16
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium
• SMILES: Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1ccc(/N=C/c2ccccc2C=[Ru](Cl)Cl)cc1
• InChI: InChI=1S/C21H27N2.C15H13N.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;1-12-7-9-15(10-8-12)16-11-14-6-4-3-5-13(14)2;;;/h9-13H,7-8H2,1-6H3;2-11H,1H3;2*1H;/q-1;;;;+2/p-2/b;16-11+
• InChIKey: TWLVQBYCPITVQM-MODNZHRCSA-L
• XLogP: 9.80
• TPSA: 18.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.71
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium (CID 58543538) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1ccc(/N=C/c2ccccc2C=[Ru](Cl)Cl)cc1.

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium?

The InChIKey is TWLVQBYCPITVQM-MODNZHRCSA-L. The full InChI is InChI=1S/C21H27N2.C15H13N.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;1-12-7-9-15(10-8-12)16-11-14-6-4-3-5-13(14)2;;;/h9-13H,7-8H2,1-6H3;2-11H,1H3;2*1H;/q-1;;;;+2/p-2/b;16-11+;;;.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium has a molecular weight of 686.71 g/mol, XLogP of 9.80, 5 rotatable bonds, 0 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;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium is sourced from PubChem (CID 58543538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).