(4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate

C31H31BF4N2 — CID 134920073

About (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate

(4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate (PubChem CID 134920073) has the molecular formula C31H31BF4N2 and a molecular weight of 518.41 g/mol. Its IUPAC name is (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate.

Molecular Properties

• Compound Name: (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
• PubChem CID: 134920073
• Molecular Formula: C31H31BF4N2
• Molecular Weight: 518.41 g/mol
• Exact Mass: 518.25
• IUPAC Name: (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
• SMILES: C[C@H](c1ccccc1)N1C=[N+]([C@H](C)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C31H31N2.BF4/c1-24(26-15-7-3-8-16-26)32-23-33(25(2)27-17-9-4-10-18-27)31(29-21-13-6-14-22-29)30(32)28-19-11-5-12-20-28;2-1(3,4)5/h3-25,30-31H,1-2H3;/q+1;-1/t24-,25-,30+,31+;/m1./s1
• InChIKey: VUNUGZWPYOEDST-WQPDRWNLSA-N
• XLogP: 8.65
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?

The IUPAC name of (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate (CID 134920073) is (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate.

What is the SMILES notation for (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?

The canonical SMILES for (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate is C[C@H](c1ccccc1)N1C=[N+]([C@H](C)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F.

What is the InChIKey of (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?

The InChIKey is VUNUGZWPYOEDST-WQPDRWNLSA-N. The full InChI is InChI=1S/C31H31N2.BF4/c1-24(26-15-7-3-8-16-26)32-23-33(25(2)27-17-9-4-10-18-27)31(29-21-13-6-14-22-29)30(32)28-19-11-5-12-20-28;2-1(3,4)5/h3-25,30-31H,1-2H3;/q+1;-1/t24-,25-,30+,31+;/m1./s1.

What are the key properties of (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?

(4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate has a molecular weight of 518.41 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 134920073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).