[1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium

C31H38Cl2N2ORu — CID 134693666

IUPAC[1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESCc1ccc(C)c(N2CCN(c3c(C)ccc(C)c3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OC(C)C)c1C
InChIInChI=1S/C21H26N2.C10H12O.2ClH.Ru/c1-14-7-9-16(3)20(18(14)5)22-11-12-23(13-22)21-17(4)10-8-15(2)19(21)6;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-10H,11-12H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyLLSZTYVSVHVTTF-UHFFFAOYSA-L
MW626.63 g/mol
LogP8.05
Rot. Bonds5

About [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium

[1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 134693666) has the molecular formula C31H38Cl2N2ORu and a molecular weight of 626.63 g/mol. Its IUPAC name is [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
PubChem CID134693666
Molecular FormulaC31H38Cl2N2ORu
Molecular Weight626.63 g/mol
Exact Mass626.14
IUPAC Name[1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESCc1ccc(C)c(N2CCN(c3c(C)ccc(C)c3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OC(C)C)c1C
InChIInChI=1S/C21H26N2.C10H12O.2ClH.Ru/c1-14-7-9-16(3)20(18(14)5)22-11-12-23(13-22)21-17(4)10-8-15(2)19(21)6;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-10H,11-12H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyLLSZTYVSVHVTTF-UHFFFAOYSA-L
XLogP8.05
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 134693666) is [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is Cc1ccc(C)c(N2CCN(c3c(C)ccc(C)c3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OC(C)C)c1C.
What is the InChIKey of [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
The InChIKey is LLSZTYVSVHVTTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H12O.2ClH.Ru/c1-14-7-9-16(3)20(18(14)5)22-11-12-23(13-22)21-17(4)10-8-15(2)19(21)6;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-10H,11-12H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
[1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 626.63 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,3,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 134693666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).