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

C36H48Cl2N3O3Ru- — CID 170653168

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

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 170653168) has the molecular formula C36H48Cl2N3O3Ru- and a molecular weight of 742.77 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
• PubChem CID: 170653168
• Molecular Formula: C36H48Cl2N3O3Ru-
• Molecular Weight: 742.77 g/mol
• Exact Mass: 742.21
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
• SMILES: CC(C)Oc1ccc(NC(=O)OC(C)(C)C)cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
• InChI: InChI=1S/C21H27N2.C15H21NO3.2ClH.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;1-10(2)18-13-8-7-12(9-11(13)3)16-14(17)19-15(4,5)6;;;/h9-13H,7-8H2,1-6H3;3,7-10H,1-2,4-6H3,(H,16,17);2*1H;/q-1;;;;+2/p-2
• InChIKey: KUBFHQAFFLQFEN-UHFFFAOYSA-L
• XLogP: 9.88
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.77
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 170653168) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium is CC(C)Oc1ccc(NC(=O)OC(C)(C)C)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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?

The InChIKey is KUBFHQAFFLQFEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C15H21NO3.2ClH.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;1-10(2)18-13-8-7-12(9-11(13)3)16-14(17)19-15(4,5)6;;;/h9-13H,7-8H2,1-6H3;3,7-10H,1-2,4-6H3,(H,16,17);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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 742.77 g/mol, XLogP of 9.88, 6 rotatable bonds, 1 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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 170653168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).