1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium

C54H71ClN2PRu — CID 58568259

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium (PubChem CID 58568259) has the molecular formula C54H71ClN2PRu and a molecular weight of 915.67 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium
• PubChem CID: 58568259
• Molecular Formula: C54H71ClN2PRu
• Molecular Weight: 915.67 g/mol
• Exact Mass: 915.41
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium
• SMILES: C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl/[Ru]=C1/C=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C21H27N2.C18H33P.C15H10.ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;/h9-13H,7-8H2,1-6H3;16-18H,1-15H2;1-9,11H;1H;/q-1;;;;+1
• InChIKey: MSLQIJUIZPZZFE-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.67
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium (CID 58568259) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium.

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

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl/[Ru]=C1/C=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium?

The InChIKey is MSLQIJUIZPZZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2.C18H33P.C15H10.ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;/h9-13H,7-8H2,1-6H3;16-18H,1-15H2;1-9,11H;1H;/q-1;;;;+1.

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

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium has a molecular weight of 915.67 g/mol, XLogP of 15.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium is sourced from PubChem (CID 58568259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).