dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide

C41H50Cl2N3O3Ru- — CID 164740826

About dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide

dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide (PubChem CID 164740826) has the molecular formula C41H50Cl2N3O3Ru- and a molecular weight of 804.84 g/mol. Its IUPAC name is dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide.

Molecular Properties

• Compound Name: dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide
• PubChem CID: 164740826
• Molecular Formula: C41H50Cl2N3O3Ru-
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.23
• IUPAC Name: dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide
• SMILES: Cc1cc(C(C)C)c(N2[CH-]N(c3c(C(C)C)cccc3C(C)C)CC2)c(C(C)C)c1.O=[N+]([O-])c1ccc(Oc2ccccc2C=[Ru](Cl)Cl)cc1
• InChI: InChI=1S/C28H41N2.C13H9NO3.2ClH.Ru/c1-18(2)23-11-10-12-24(19(3)4)27(23)29-13-14-30(17-29)28-25(20(5)6)15-22(9)16-26(28)21(7)8;1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16;;;/h10-12,15-21H,13-14H2,1-9H3;1-9H;2*1H;/q-1;;;;+2/p-2
• InChIKey: AQFVPJLDZDAYTJ-UHFFFAOYSA-L
• XLogP: 12.40
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?

The IUPAC name of dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide (CID 164740826) is dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide.

What is the SMILES notation for dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?

The canonical SMILES for dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide is Cc1cc(C(C)C)c(N2[CH-]N(c3c(C(C)C)cccc3C(C)C)CC2)c(C(C)C)c1.O=[N+]([O-])c1ccc(Oc2ccccc2C=[Ru](Cl)Cl)cc1.

What is the InChIKey of dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?

The InChIKey is AQFVPJLDZDAYTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H41N2.C13H9NO3.2ClH.Ru/c1-18(2)23-11-10-12-24(19(3)4)27(23)29-13-14-30(17-29)28-25(20(5)6)15-22(9)16-26(28)21(7)8;1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16;;;/h10-12,15-21H,13-14H2,1-9H3;1-9H;2*1H;/q-1;;;;+2/p-2.

What are the key properties of dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?

dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide has a molecular weight of 804.84 g/mol, XLogP of 12.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro-[[2-(4-nitrophenoxy)phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide is sourced from PubChem (CID 164740826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).