[1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium

C29H35Cl2N3Ru — CID 139593110

IUPAC[1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium
SMILESCc1cccc(C)c1N1CCN(c2c(C)cccc2C)C1=[Ru](Cl)(Cl)=Cc1ccccc1CN(C)C
InChIInChI=1S/C19H22N2.C10H13N.2ClH.Ru/c1-14-7-5-8-15(2)18(14)20-11-12-21(13-20)19-16(3)9-6-10-17(19)4;1-9-6-4-5-7-10(9)8-11(2)3;;;/h5-10H,11-12H2,1-4H3;1,4-7H,8H2,2-3H3;2*1H;/q;;;;+2/p-2
InChIKeyKCSBGDZOFSFCQS-UHFFFAOYSA-L
MW597.60 g/mol
LogP6.71
Rot. Bonds5

About [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium

[1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium (PubChem CID 139593110) has the molecular formula C29H35Cl2N3Ru and a molecular weight of 597.60 g/mol. Its IUPAC name is [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium
PubChem CID139593110
Molecular FormulaC29H35Cl2N3Ru
Molecular Weight597.60 g/mol
Exact Mass597.13
IUPAC Name[1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium
SMILESCc1cccc(C)c1N1CCN(c2c(C)cccc2C)C1=[Ru](Cl)(Cl)=Cc1ccccc1CN(C)C
InChIInChI=1S/C19H22N2.C10H13N.2ClH.Ru/c1-14-7-5-8-15(2)18(14)20-11-12-21(13-20)19-16(3)9-6-10-17(19)4;1-9-6-4-5-7-10(9)8-11(2)3;;;/h5-10H,11-12H2,1-4H3;1,4-7H,8H2,2-3H3;2*1H;/q;;;;+2/p-2
InChIKeyKCSBGDZOFSFCQS-UHFFFAOYSA-L
XLogP6.71
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium?
The IUPAC name of [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium (CID 139593110) is [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium is Cc1cccc(C)c1N1CCN(c2c(C)cccc2C)C1=[Ru](Cl)(Cl)=Cc1ccccc1CN(C)C.
What is the InChIKey of [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium?
The InChIKey is KCSBGDZOFSFCQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H22N2.C10H13N.2ClH.Ru/c1-14-7-5-8-15(2)18(14)20-11-12-21(13-20)19-16(3)9-6-10-17(19)4;1-9-6-4-5-7-10(9)8-11(2)3;;;/h5-10H,11-12H2,1-4H3;1,4-7H,8H2,2-3H3;2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium?
[1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium has a molecular weight of 597.60 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,6-dimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-[(dimethylamino)methyl]phenyl]methylidene]ruthenium is sourced from PubChem (CID 139593110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).