bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium

C49H62Cl6N2ORu3-4 — CID 160554229

About bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium

bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium (PubChem CID 160554229) has the molecular formula C49H62Cl6N2ORu3-4 and a molecular weight of 1210.98 g/mol. Its IUPAC name is bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium.

Molecular Properties

• Compound Name: bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
• PubChem CID: 160554229
• Molecular Formula: C49H62Cl6N2ORu3-4
• Molecular Weight: 1210.98 g/mol
• Exact Mass: 1210.01
• IUPAC Name: bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
• SMILES: CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-]
• InChI: InChI=1S/C21H25N2.C10H12O.2C7H6.4CH3.6ClH.3Ru/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;1-8(2)11-10-7-5-4-6-9(10)3;2*1-7-5-3-2-4-6-7;;;;;;;;;;;;;/h7-13H,1-6H3;3-8H,1-2H3;2*1-6H;4*1H3;6*1H;;;/q-1;;;;4*-1;;;;;;;3*+2/p-5
• InChIKey: KOPNFRKDABZNKE-UHFFFAOYSA-I
• XLogP: 16.19
• TPSA: 19.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.98
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

The IUPAC name of bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium (CID 160554229) is bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium.

What is the SMILES notation for bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

The canonical SMILES for bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium is CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].

What is the InChIKey of bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

The InChIKey is KOPNFRKDABZNKE-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H25N2.C10H12O.2C7H6.4CH3.6ClH.3Ru/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;1-8(2)11-10-7-5-4-6-9(10)3;2*1-7-5-3-2-4-6-7;;;;;;;;;;;;;/h7-13H,1-6H3;3-8H,1-2H3;2*1-6H;4*1H3;6*1H;;;/q-1;;;;4*-1;;;;;;;3*+2/p-5.

What are the key properties of bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium?

bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium has a molecular weight of 1210.98 g/mol, XLogP of 16.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium is sourced from PubChem (CID 160554229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).