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

C34H38Cl2F7N2ORuS- — CID 135024693

IUPAC1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C13H11F7OS.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(2)21-10-5-4-9(6-8(10)3)22-13(19,20)11(14,15)12(16,17)18;;;/h9-13H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyZCSMJOCEACCMID-UHFFFAOYSA-L
MW827.72 g/mol
LogP11.42
Rot. Bonds8

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

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 135024693) has the molecular formula C34H38Cl2F7N2ORuS- and a molecular weight of 827.72 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
PubChem CID135024693
Molecular FormulaC34H38Cl2F7N2ORuS-
Molecular Weight827.72 g/mol
Exact Mass827.10
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C13H11F7OS.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(2)21-10-5-4-9(6-8(10)3)22-13(19,20)11(14,15)12(16,17)18;;;/h9-13H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyZCSMJOCEACCMID-UHFFFAOYSA-L
XLogP11.42
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.72
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 135024693) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is CC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)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-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The InChIKey is ZCSMJOCEACCMID-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C13H11F7OS.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(2)21-10-5-4-9(6-8(10)3)22-13(19,20)11(14,15)12(16,17)18;;;/h9-13H,7-8H2,1-6H3;3-7H,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-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 827.72 g/mol, XLogP of 11.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 135024693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).