1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene

C32H43Cl2N3O3Ru — CID 23230438

About 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene

1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene (PubChem CID 23230438) has the molecular formula C32H43Cl2N3O3Ru and a molecular weight of 689.69 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene
• PubChem CID: 23230438
• Molecular Formula: C32H43Cl2N3O3Ru
• Molecular Weight: 689.69 g/mol
• Exact Mass: 689.17
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene
• SMILES: Cc1cc(C)c(N2CCCN(c3c(C)cc(C)cc3C)C2)c(C)c1.Cc1cc([N+](=O)[O-])ccc1OC(C)C.Cl[Ru]Cl
• InChI: InChI=1S/C22H30N2.C10H13NO3.2ClH.Ru/c1-15-10-17(3)21(18(4)11-15)23-8-7-9-24(14-23)22-19(5)12-16(2)13-20(22)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-13H,7-9,14H2,1-6H3;4-7H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: FIAXZTZIOPSINK-UHFFFAOYSA-L
• XLogP: 9.28
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.69
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene (CID 23230438) is 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene is Cc1cc(C)c(N2CCCN(c3c(C)cc(C)cc3C)C2)c(C)c1.Cc1cc([N+](=O)[O-])ccc1OC(C)C.Cl[Ru]Cl.

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene?

The InChIKey is FIAXZTZIOPSINK-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30N2.C10H13NO3.2ClH.Ru/c1-15-10-17(3)21(18(4)11-15)23-8-7-9-24(14-23)22-19(5)12-16(2)13-20(22)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h10-13H,7-9,14H2,1-6H3;4-7H,1-3H3;2*1H;/q;;;;+2/p-2.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene?

1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene has a molecular weight of 689.69 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane;dichlororuthenium;2-methyl-4-nitro-1-propan-2-yloxybenzene is sourced from PubChem (CID 23230438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).