(4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium

C39H47N2+ — CID 59047498

About (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium

(4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium (PubChem CID 59047498) has the molecular formula C39H47N2+ and a molecular weight of 543.82 g/mol. Its IUPAC name is (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

• Compound Name: (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
• PubChem CID: 59047498
• Molecular Formula: C39H47N2+
• Molecular Weight: 543.82 g/mol
• Exact Mass: 543.37
• IUPAC Name: (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
• SMILES: CC(C)c1ccc(C(C)C)c(N2C=[N+](c3cc(C(C)C)ccc3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)c1
• InChI: InChI=1S/C39H47N2/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30/h9-29,38-39H,1-8H3/q+1/t38-,39-/m1/s1
• InChIKey: SHWGCCHBNABLDJ-LJEWAXOPSA-N
• XLogP: 10.86
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.82
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

The IUPAC name of (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium (CID 59047498) is (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium.

What is the SMILES notation for (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

The canonical SMILES for (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium is CC(C)c1ccc(C(C)C)c(N2C=[N+](c3cc(C(C)C)ccc3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)c1.

What is the InChIKey of (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

The InChIKey is SHWGCCHBNABLDJ-LJEWAXOPSA-N. The full InChI is InChI=1S/C39H47N2/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30/h9-29,38-39H,1-8H3/q+1/t38-,39-/m1/s1.

What are the key properties of (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

(4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium has a molecular weight of 543.82 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 59047498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).