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

C46H48Cl2N2PRu- — CID 12991732

IUPACbenzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane
SMILESCc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H27N2.C18H15P.C7H6.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-13H,7-8H2,1-6H3;1-15H;1-6H;2*1H;/q-1;;;;;+2/p-2
InChIKeyNVNALUDFAPNMDL-UHFFFAOYSA-L
MW831.85 g/mol
LogP11.19
Rot. Bonds6

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

benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane (PubChem CID 12991732) has the molecular formula C46H48Cl2N2PRu- and a molecular weight of 831.85 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane
PubChem CID12991732
Molecular FormulaC46H48Cl2N2PRu-
Molecular Weight831.85 g/mol
Exact Mass831.20
IUPAC Namebenzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane
SMILESCc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H27N2.C18H15P.C7H6.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-13H,7-8H2,1-6H3;1-15H;1-6H;2*1H;/q-1;;;;;+2/p-2
InChIKeyNVNALUDFAPNMDL-UHFFFAOYSA-L
XLogP11.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.85
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane?
The IUPAC name of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane (CID 12991732) is benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane.
What is the SMILES notation for benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane?
The canonical SMILES for benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane?
The InChIKey is NVNALUDFAPNMDL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C18H15P.C7H6.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-13H,7-8H2,1-6H3;1-15H;1-6H;2*1H;/q-1;;;;;+2/p-2.
What are the key properties of benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane?
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;triphenylphosphane has a molecular weight of 831.85 g/mol, XLogP of 11.19, 6 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)imidazolidin-2-ide;triphenylphosphane is sourced from PubChem (CID 12991732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).