benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride

C38H47Cl2N2Ru-3 — CID 87986955

IUPACbenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=Cc2ccccc2)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H26N2.C10H15.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;1-7-6-10(4,5)9(3)8(7)2;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;1-5H3;1-6H;2*1H;/q;-1;;;;/p-2
InChIKeyRKUFBBARUVUSMF-UHFFFAOYSA-L
MW703.78 g/mol
LogP3.00
Rot. Bonds3

About benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride

benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride (PubChem CID 87986955) has the molecular formula C38H47Cl2N2Ru-3 and a molecular weight of 703.78 g/mol. Its IUPAC name is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
PubChem CID87986955
Molecular FormulaC38H47Cl2N2Ru-3
Molecular Weight703.78 g/mol
Exact Mass703.22
IUPAC Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=Cc2ccccc2)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H26N2.C10H15.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;1-7-6-10(4,5)9(3)8(7)2;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;1-5H3;1-6H;2*1H;/q;-1;;;;/p-2
InChIKeyRKUFBBARUVUSMF-UHFFFAOYSA-L
XLogP3.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride with MolForge

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

Launch Full Analysis

Related Compounds

(1,3-Dimesitylimidazolidin-2-ylidene)(tricyclohexylphosphine)benzylidene ruthenium dichloride
CID 11147261
Imidazolidine, 2-(trichloromethyl)-1,3-bis(2,4,6-trimethylphenyl)-
CID 11774625
[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane
CID 72376333
4-(1,3-dibenzylimidazolidin-2-yl)-N,N-dimethylaniline
CID 1039682
(1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(3-methyl-2-butenylidene) (tricyclohexylphosphine)ruthenium(II)
CID 11343397
[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(3-phenyl-1h-inden-1-ylidene)(pyridine)-ruthenium
CID 87410271
Dichloro[1,3-bis(2,6-isopropylphenyl)-2-imidazolidinylidene](benzylidene)(tricyclohexylphosphine)ruthenium(II)
CID 91992466
[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinyliden] dichloro-(3-phenyl-1H-inden-1-yliden) (triphenylphosphin) ruthenium(II)
CID 117065359
1-Benzyl-3-(4-methylphenyl)-2-phenylimidazolidine
CID 44456780
2-(2,3,4,5,6-Pentafluorophenyl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 11260029
Grubbs second generation
CID 15551468
1,3-Dimesitylimidazolidine
CID 2060893

Frequently Asked Questions

What is the IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride (CID 87986955) is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride is CC1=[C-]C(C)(C)C(C)=C1C.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=Cc2ccccc2)c(C)c1.[Cl-].[Cl-].
What is the InChIKey of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The InChIKey is RKUFBBARUVUSMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H15.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;1-7-6-10(4,5)9(3)8(7)2;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;1-5H3;1-6H;2*1H;/q;-1;;;;/p-2.
What are the key properties of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride has a molecular weight of 703.78 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87986955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).