Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane

C₆₆H₈₅Cl₆N₅OPRu₃-3 — CID 159006538

About Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane

Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane (PubChem CID 159006538) has the molecular formula C₆₆H₈₅Cl₆N₅OPRu₃-3 and a molecular weight of 1511.34 g/mol. Its IUPAC name is bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane.

Molecular Properties

• Compound Name: Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane
• PubChem CID: 159006538
• Molecular Formula: C₆₆H₈₅Cl₆N₅OPRu₃-3
• Molecular Weight: 1511.34 g/mol
• Exact Mass: 1510.18
• IUPAC Name: bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane
• SMILES: CC(C)=CC=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=CCCc1ccccn1.O=Cc1ccccc1C=[Ru](Cl)Cl.[CH2-]CPC
• InChI: InChI=1S/2C21H27N2.C8H9N.C8H6O.C5H8.C3H8P.6ClH.3Ru/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-5-8-6-3-4-7-9-8;1-7-4-2-3-5-8(7)6-9;1-4-5(2)3;1-3-4-2;;;;;;;;;/h2*9-13H,7-8H2,1-6H3;1,3-4,6-7H,2,5H2;1-6H;1,4H,2-3H3;4H,1,3H2,2H3;6*1H;;;/q2*-1;;;;-1;;;;;;;3*+2/p-6
• InChIKey: IFQBUCALBCKEJV-UHFFFAOYSA-H
• XLogP: 19.09
• TPSA: 42.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1511.34
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane?

The IUPAC name of Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane (CID 159006538) is bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane.

What is the SMILES notation for Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane?

The canonical SMILES for Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane is CC(C)=CC=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=CCCc1ccccn1.O=Cc1ccccc1C=[Ru](Cl)Cl.[CH2-]CPC.

What is the InChIKey of Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane?

The InChIKey is IFQBUCALBCKEJV-UHFFFAOYSA-H. The full InChI is InChI=1S/2C21H27N2.C8H9N.C8H6O.C5H8.C3H8P.6ClH.3Ru/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-5-8-6-3-4-7-9-8;1-7-4-2-3-5-8(7)6-9;1-4-5(2)3;1-3-4-2;;;;;;;;;/h2*9-13H,7-8H2,1-6H3;1,3-4,6-7H,2,5H2;1-6H;1,4H,2-3H3;4H,1,3H2,2H3;6*1H;;;/q2*-1;;;;-1;;;;;;;3*+2/p-6.

What are the key properties of Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane?

Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane has a molecular weight of 1511.34 g/mol, XLogP of 19.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[(2-formylphenyl)methylidene]ruthenium;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;ethyl(methyl)phosphane is sourced from PubChem (CID 159006538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159006538 — identifiers, structure, computed properties (public domain)

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