tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)

C114H125Br2Cl6N12Ru3-3 — CID 161349957

About tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)

tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine) (PubChem CID 161349957) has the molecular formula C114H125Br2Cl6N12Ru3-3 and a molecular weight of 2339.07 g/mol. Its IUPAC name is tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine).

Molecular Properties

• Compound Name: tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)
• PubChem CID: 161349957
• Molecular Formula: C114H125Br2Cl6N12Ru3-3
• Molecular Weight: 2339.07 g/mol
• Exact Mass: 2335.38
• IUPAC Name: tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)
• SMILES: Brc1cccnc1.Brc1cccnc1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C21H27N2.C21H25N2.3C7H6.2C5H4BrN.4C5H5N.6ClH.3Ru/c3*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;3*1-7-5-3-2-4-6-7;2*6-5-2-1-3-7-4-5;4*1-2-4-6-5-3-1;;;;;;;;;/h2*9-13H,7-8H2,1-6H3;7-13H,1-6H3;3*1-6H;2*1-4H;4*1-5H;6*1H;;;/q3*-1;;;;;;;;;;;;;;;;3*+2/p-6
• InChIKey: HIIHBLNKIJQMJU-UHFFFAOYSA-H
• XLogP: 31.72
• TPSA: 96.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2339.07
LogP ≤ 5	31.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)?

The IUPAC name of tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine) (CID 161349957) is tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine).

What is the SMILES notation for tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)?

The canonical SMILES for tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine) is Brc1cccnc1.Brc1cccnc1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)?

The InChIKey is HIIHBLNKIJQMJU-UHFFFAOYSA-H. The full InChI is InChI=1S/2C21H27N2.C21H25N2.3C7H6.2C5H4BrN.4C5H5N.6ClH.3Ru/c3*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;3*1-7-5-3-2-4-6-7;2*6-5-2-1-3-7-4-5;4*1-2-4-6-5-3-1;;;;;;;;;/h2*9-13H,7-8H2,1-6H3;7-13H,1-6H3;3*1-6H;2*1-4H;4*1-5H;6*1H;;;/q3*-1;;;;;;;;;;;;;;;;3*+2/p-6.

What are the key properties of tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)?

tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine) has a molecular weight of 2339.07 g/mol, XLogP of 31.72, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine) is sourced from PubChem (CID 161349957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).