benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide

C33H42Cl2N2Ru-2 — CID 21029728

About benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide

benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide (PubChem CID 21029728) has the molecular formula C33H42Cl2N2Ru-2 and a molecular weight of 638.69 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide.

Molecular Properties

• Compound Name: benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide
• PubChem CID: 21029728
• Molecular Formula: C33H42Cl2N2Ru-2
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.18
• IUPAC Name: benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide
• SMILES: Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)C3CCCCC32)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-]
• InChI: InChI=1S/C25H33N2.C7H6.CH3.2ClH.Ru/c1-16-11-18(3)24(19(4)12-16)26-15-27(23-10-8-7-9-22(23)26)25-20(5)13-17(2)14-21(25)6;1-7-5-3-2-4-6-7;;;;/h11-15,22-23H,7-10H2,1-6H3;1-6H;1H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: JINUSFIFXAIWJR-UHFFFAOYSA-L
• XLogP: 9.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide?

The IUPAC name of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide (CID 21029728) is benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide.

What is the SMILES notation for benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide?

The canonical SMILES for benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)C3CCCCC32)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-].

What is the InChIKey of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide?

The InChIKey is JINUSFIFXAIWJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H33N2.C7H6.CH3.2ClH.Ru/c1-16-11-18(3)24(19(4)12-16)26-15-27(23-10-8-7-9-22(23)26)25-20(5)13-17(2)14-21(25)6;1-7-5-3-2-4-6-7;;;;/h11-15,22-23H,7-10H2,1-6H3;1-6H;1H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide?

benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide has a molecular weight of 638.69 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide is sourced from PubChem (CID 21029728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).