1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene

C44H52ClN4Ru+ — CID 135472029

About 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene

1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene (PubChem CID 135472029) has the molecular formula C44H52ClN4Ru+ and a molecular weight of 773.45 g/mol. Its IUPAC name is 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene
• PubChem CID: 135472029
• Molecular Formula: C44H52ClN4Ru+
• Molecular Weight: 773.45 g/mol
• Exact Mass: 773.29
• IUPAC Name: 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene
• SMILES: Cc1ccc(/N=C(Nc2c(C)cc(C)cc2C)/C(=N/c2ccc(C)cc2)Nc2c(C)cc(C)cc2C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru+]
• InChI: InChI=1S/C34H38N4.C10H14.ClH.Ru/c1-21-9-13-29(14-10-21)35-33(37-31-25(5)17-23(3)18-26(31)6)34(36-30-15-11-22(2)12-16-30)38-32-27(7)19-24(4)20-28(32)8;1-8(2)10-6-4-9(3)5-7-10;;/h9-20H,1-8H3,(H,35,37)(H,36,38);4-8H,1-3H3;1H;/q;;;+2/p-1
• InChIKey: QUDOCVJAHDMZJY-UHFFFAOYSA-M
• XLogP: 12.94
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.45
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene?

The IUPAC name of 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene (CID 135472029) is 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene.

What is the SMILES notation for 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene?

The canonical SMILES for 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene is Cc1ccc(/N=C(Nc2c(C)cc(C)cc2C)/C(=N/c2ccc(C)cc2)Nc2c(C)cc(C)cc2C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru+].

What is the InChIKey of 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene?

The InChIKey is QUDOCVJAHDMZJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H38N4.C10H14.ClH.Ru/c1-21-9-13-29(14-10-21)35-33(37-31-25(5)17-23(3)18-26(31)6)34(36-30-15-11-22(2)12-16-30)38-32-27(7)19-24(4)20-28(32)8;1-8(2)10-6-4-9(3)5-7-10;;/h9-20H,1-8H3,(H,35,37)(H,36,38);4-8H,1-3H3;1H;/q;;;+2/p-1.

What are the key properties of 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene?

1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene has a molecular weight of 773.45 g/mol, XLogP of 12.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',2-N'-bis(4-methylphenyl)-1-N,2-N-bis(2,4,6-trimethylphenyl)ethanediimidamide;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 135472029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).