bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium

C91H130Cl6N5O5PRu3+2 — CID 159920023

About bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium

bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium (PubChem CID 159920023) has the molecular formula C91H130Cl6N5O5PRu3+2 and a molecular weight of 1920.97 g/mol. Its IUPAC name is bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium.

Molecular Properties

• Compound Name: bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium
• PubChem CID: 159920023
• Molecular Formula: C91H130Cl6N5O5PRu3+2
• Molecular Weight: 1920.97 g/mol
• Exact Mass: 1919.51
• IUPAC Name: bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium
• SMILES: C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.C[N+](=O)[O-].Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
• InChI: InChI=1S/2C21H27N2.C18H33P.3C10H12O.CH3NO2.6ClH.3Ru/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-8(2)11-10-7-5-4-6-9(10)3;1-2(3)4;;;;;;;;;/h2*9-13H,7-8H2,1-6H3;16-18H,1-15H2;3*3-8H,1-2H3;1H3;6*1H;;;/q2*-1;;;;;;;;;;;;3*+2/p-2
• InChIKey: JQCIIRVVGBWJJG-UHFFFAOYSA-L
• XLogP: 26.29
• TPSA: 94.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1920.97
LogP ≤ 5	26.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium?

The IUPAC name of bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium (CID 159920023) is bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium.

What is the SMILES notation for bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium?

The canonical SMILES for bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.C[N+](=O)[O-].Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.

What is the InChIKey of bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium?

The InChIKey is JQCIIRVVGBWJJG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H27N2.C18H33P.3C10H12O.CH3NO2.6ClH.3Ru/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-8(2)11-10-7-5-4-6-9(10)3;1-2(3)4;;;;;;;;;/h2*9-13H,7-8H2,1-6H3;16-18H,1-15H2;3*3-8H,1-2H3;1H3;6*1H;;;/q2*-1;;;;;;;;;;;;3*+2/p-2.

What are the key properties of bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium?

bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium has a molecular weight of 1920.97 g/mol, XLogP of 26.29, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium is sourced from PubChem (CID 159920023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).