(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium

C37H48Cl2N4OSY-2 — CID 155702111

About (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium

(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium (PubChem CID 155702111) has the molecular formula C37H48Cl2N4OSY-2 and a molecular weight of 756.70 g/mol. Its IUPAC name is (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium.

Molecular Properties

• Compound Name: (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium
• PubChem CID: 155702111
• Molecular Formula: C37H48Cl2N4OSY-2
• Molecular Weight: 756.70 g/mol
• Exact Mass: 755.20
• IUPAC Name: (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)[N-]1.CSCCCN1CC[N-]CC1.[Y]
• InChI: InChI=1S/C29H31Cl2N2O.C8H17N2S.Y/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20;1-11-8-2-5-10-6-3-9-4-7-10;/h8-18H,7H2,1-6H3;2-8H2,1H3;/q2*-1;/t28-,29+
• InChIKey: GLHSXQWIWGCFCU-MJZNVSKJSA-N
• XLogP: 10.08
• TPSA: 53.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.70
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium?

The IUPAC name of (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium (CID 155702111) is (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium.

What is the SMILES notation for (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium?

The canonical SMILES for (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)[N-]1.CSCCCN1CC[N-]CC1.[Y].

What is the InChIKey of (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium?

The InChIKey is GLHSXQWIWGCFCU-MJZNVSKJSA-N. The full InChI is InChI=1S/C29H31Cl2N2O.C8H17N2S.Y/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20;1-11-8-2-5-10-6-3-9-4-7-10;/h8-18H,7H2,1-6H3;2-8H2,1H3;/q2*-1;/t28-,29+;;.

What are the key properties of (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium?

(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium has a molecular weight of 756.70 g/mol, XLogP of 10.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium is sourced from PubChem (CID 155702111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).