benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium

C28H32Cl2N2Ru — CID 5207133

IUPACbenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2.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;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKeyPVCAHWGKXBBBQJ-UHFFFAOYSA-L
MW568.55 g/mol
LogP7.26
Rot. Bonds3

About benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium

benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium (PubChem CID 5207133) has the molecular formula C28H32Cl2N2Ru and a molecular weight of 568.55 g/mol. Its IUPAC name is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium.

Molecular Properties

Compound Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium
PubChem CID5207133
Molecular FormulaC28H32Cl2N2Ru
Molecular Weight568.55 g/mol
Exact Mass568.10
IUPAC Namebenzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2.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;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKeyPVCAHWGKXBBBQJ-UHFFFAOYSA-L
XLogP7.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium?
The IUPAC name of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium (CID 5207133) is benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium.
What is the SMILES notation for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium?
The canonical SMILES for benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1.
What is the InChIKey of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium?
The InChIKey is PVCAHWGKXBBBQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.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;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;1-6H;2*1H;/q;;;;+2/p-2.
What are the key properties of benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium?
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium has a molecular weight of 568.55 g/mol, XLogP of 7.26, 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]-dichlororuthenium is sourced from PubChem (CID 5207133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).