(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium

C36H33N2+ — CID 164665493

IUPAC(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
SMILESCc1cc(C)c([N+]2=CN(c3cccc(-c4ccccc4)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C36H33N2/c1-26-22-27(2)34(28(3)23-26)38-25-37(33-21-13-20-32(24-33)29-14-7-4-8-15-29)35(30-16-9-5-10-17-30)36(38)31-18-11-6-12-19-31/h4-25,35-36H,1-3H3/q+1/t35-,36-/m0/s1
InChIKeyKAZGHYQXTGASTG-ZPGRZCPFSA-N
MW493.67 g/mol
LogP8.95
Rot. Bonds5

About (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium

(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium (PubChem CID 164665493) has the molecular formula C36H33N2+ and a molecular weight of 493.67 g/mol. Its IUPAC name is (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
PubChem CID164665493
Molecular FormulaC36H33N2+
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC Name(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
SMILESCc1cc(C)c([N+]2=CN(c3cccc(-c4ccccc4)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C36H33N2/c1-26-22-27(2)34(28(3)23-26)38-25-37(33-21-13-20-32(24-33)29-14-7-4-8-15-29)35(30-16-9-5-10-17-30)36(38)31-18-11-6-12-19-31/h4-25,35-36H,1-3H3/q+1/t35-,36-/m0/s1
InChIKeyKAZGHYQXTGASTG-ZPGRZCPFSA-N
XLogP8.95
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium with MolForge

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Related Compounds

(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate
CID 171371417
(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 122220378
(4S,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 134919504
(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 154633292
2,6-dimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 168892681
(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium
CID 139182742
2,2,4,5-tetramethyl-1,3-bis(3-phenylphenyl)-1,3,2-diazasilole
CID 58249953
(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium
CID 56834307
4-methyl-1-(3-phenylphenyl)-2H-pyridine-2,3-diamine
CID 69372440
2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid
CID 102166302
2,6-dimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 169409962
1-[3-(3,5-dimethylphenyl)phenyl]-3,5-diphenylbenzene;1,2,5-trimethyl-3-[3-[3-phenyl-5-[3-(2,3,5-trimethylphenyl)phenyl]phenyl]phenyl]benzene
CID 159646654

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium?
The IUPAC name of (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium (CID 164665493) is (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium?
The canonical SMILES for (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium is Cc1cc(C)c([N+]2=CN(c3cccc(-c4ccccc4)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium?
The InChIKey is KAZGHYQXTGASTG-ZPGRZCPFSA-N. The full InChI is InChI=1S/C36H33N2/c1-26-22-27(2)34(28(3)23-26)38-25-37(33-21-13-20-32(24-33)29-14-7-4-8-15-29)35(30-16-9-5-10-17-30)36(38)31-18-11-6-12-19-31/h4-25,35-36H,1-3H3/q+1/t35-,36-/m0/s1.
What are the key properties of (4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium?
(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium has a molecular weight of 493.67 g/mol, XLogP of 8.95, 5 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-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 164665493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).