benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)

C49H56Cl2N4Ru-2 — CID 5250695

IUPACbenzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/2C21H25N2.C7H6.2ClH.Ru/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7-5-3-2-4-6-7;;;/h2*7-13H,1-6H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZIUWUQAJUAEHAH-UHFFFAOYSA-L
MW872.99 g/mol
LogP13.67
Rot. Bonds5

About benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)

benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide) (PubChem CID 5250695) has the molecular formula C49H56Cl2N4Ru-2 and a molecular weight of 872.99 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide).

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)
PubChem CID5250695
Molecular FormulaC49H56Cl2N4Ru-2
Molecular Weight872.99 g/mol
Exact Mass872.29
IUPAC Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/2C21H25N2.C7H6.2ClH.Ru/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7-5-3-2-4-6-7;;;/h2*7-13H,1-6H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZIUWUQAJUAEHAH-UHFFFAOYSA-L
XLogP13.67
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.99
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)?
The IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide) (CID 5250695) is benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide).
What is the SMILES notation for benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)?
The canonical SMILES for benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide) is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)?
The InChIKey is ZIUWUQAJUAEHAH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25N2.C7H6.2ClH.Ru/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7-5-3-2-4-6-7;;;/h2*7-13H,1-6H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide)?
benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide) has a molecular weight of 872.99 g/mol, XLogP of 13.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide) is sourced from PubChem (CID 5250695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).