1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

C39H42Cl2N3O3Ru- — CID 59273388

IUPAC1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C18H15NO3.2ClH.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;1-11(2)22-16-9-8-13(10-12(16)3)19-17(20)14-6-4-5-7-15(14)18(19)21;;;/h9-13H,7-8H2,1-6H3;3-11H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyCKGWFRHVVIZKLJ-UHFFFAOYSA-L
MW772.76 g/mol
LogP9.33
Rot. Bonds6

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 59273388) has the molecular formula C39H42Cl2N3O3Ru- and a molecular weight of 772.76 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
PubChem CID59273388
Molecular FormulaC39H42Cl2N3O3Ru-
Molecular Weight772.76 g/mol
Exact Mass772.17
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C18H15NO3.2ClH.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;1-11(2)22-16-9-8-13(10-12(16)3)19-17(20)14-6-4-5-7-15(14)18(19)21;;;/h9-13H,7-8H2,1-6H3;3-11H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyCKGWFRHVVIZKLJ-UHFFFAOYSA-L
XLogP9.33
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.76
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 59273388) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is CC(C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The InChIKey is CKGWFRHVVIZKLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C18H15NO3.2ClH.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;1-11(2)22-16-9-8-13(10-12(16)3)19-17(20)14-6-4-5-7-15(14)18(19)21;;;/h9-13H,7-8H2,1-6H3;3-11H,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 772.76 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,3-dioxoisoindol-2-yl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 59273388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).