5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium

C39H53BrCl2N3O2Ru- — CID 140795765

About 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium

5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 140795765) has the molecular formula C39H53BrCl2N3O2Ru- and a molecular weight of 847.75 g/mol. Its IUPAC name is 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

• Compound Name: 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
• PubChem CID: 140795765
• Molecular Formula: C39H53BrCl2N3O2Ru-
• Molecular Weight: 847.75 g/mol
• Exact Mass: 846.17
• IUPAC Name: 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
• SMILES: CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CNC(=O)C(C)(C)CC(Br)CC1CN(c2c(C)cc(C)cc2C)[CH-]N1c1c(C)cc(C)cc1C
• InChI: InChI=1S/C29H41BrN3O.C10H12O.2ClH.Ru/c1-18-10-20(3)26(21(4)11-18)32-16-25(14-24(30)15-29(7,8)28(34)31-9)33(17-32)27-22(5)12-19(2)13-23(27)6;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-13,17,24-25H,14-16H2,1-9H3,(H,31,34);3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: NATKVYBBQHFSHK-UHFFFAOYSA-L
• XLogP: 10.22
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.75
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 140795765) is 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

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

The canonical SMILES for 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CNC(=O)C(C)(C)CC(Br)CC1CN(c2c(C)cc(C)cc2C)[CH-]N1c1c(C)cc(C)cc1C.

What is the InChIKey of 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?

The InChIKey is NATKVYBBQHFSHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41BrN3O.C10H12O.2ClH.Ru/c1-18-10-20(3)26(21(4)11-18)32-16-25(14-24(30)15-29(7,8)28(34)31-9)33(17-32)27-22(5)12-19(2)13-23(27)6;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-13,17,24-25H,14-16H2,1-9H3,(H,31,34);3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.

What are the key properties of 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?

5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 847.75 g/mol, XLogP of 10.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]-4-bromo-N,2,2-trimethylpentanamide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 140795765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).