1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide

C45H44Cl2N4Ru-2 — CID 154612126

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide (PubChem CID 154612126) has the molecular formula C45H44Cl2N4Ru-2 and a molecular weight of 812.85 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide
• PubChem CID: 154612126
• Molecular Formula: C45H44Cl2N4Ru-2
• Molecular Weight: 812.85 g/mol
• Exact Mass: 812.20
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide
• SMILES: Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.[NH-]c1cccc2cccnc12
• InChI: InChI=1S/C21H27N2.C15H10.C9H7N2.2ClH.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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;10-8-5-1-3-7-4-2-6-11-9(7)8;;;/h9-13H,7-8H2,1-6H3;1-9,11H;1-6,10H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: ZXWLCMIVOQROGV-UHFFFAOYSA-L
• XLogP: 12.48
• TPSA: 43.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.85
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide (CID 154612126) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.[NH-]c1cccc2cccnc12.

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide?

The InChIKey is ZXWLCMIVOQROGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C15H10.C9H7N2.2ClH.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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;10-8-5-1-3-7-4-2-6-11-9(7)8;;;/h9-13H,7-8H2,1-6H3;1-9,11H;1-6,10H;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide has a molecular weight of 812.85 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;quinolin-8-ylazanide is sourced from PubChem (CID 154612126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).