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

C36H33BF4N2 — CID 171371417

IUPAC(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate
SMILESCc1cc(C)c([N+]2=CN(c3ccccc3-c3ccccc3)[C@H](c3ccccc3)[C@H]2c2ccccc2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C36H33N2.BF4/c1-26-23-27(2)34(28(3)24-26)38-25-37(33-22-14-13-21-32(33)29-15-7-4-8-16-29)35(30-17-9-5-10-18-30)36(38)31-19-11-6-12-20-31;2-1(3,4)5/h4-25,35-36H,1-3H3;/q+1;-1/t35-,36-;/m1./s1
InChIKeyMJCBMMXXGZDOHT-OZBLHQGLSA-N
MW580.48 g/mol
LogP10.25
Rot. Bonds5

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

(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate (PubChem CID 171371417) has the molecular formula C36H33BF4N2 and a molecular weight of 580.48 g/mol. Its IUPAC name is (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate
PubChem CID171371417
Molecular FormulaC36H33BF4N2
Molecular Weight580.48 g/mol
Exact Mass580.27
IUPAC Name(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate
SMILESCc1cc(C)c([N+]2=CN(c3ccccc3-c3ccccc3)[C@H](c3ccccc3)[C@H]2c2ccccc2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C36H33N2.BF4/c1-26-23-27(2)34(28(3)24-26)38-25-37(33-22-14-13-21-32(33)29-15-7-4-8-16-29)35(30-17-9-5-10-18-30)36(38)31-19-11-6-12-20-31;2-1(3,4)5/h4-25,35-36H,1-3H3;/q+1;-1/t35-,36-;/m1./s1
InChIKeyMJCBMMXXGZDOHT-OZBLHQGLSA-N
XLogP10.25
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate?
The IUPAC name of (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate (CID 171371417) is (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate?
The canonical SMILES for (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate is Cc1cc(C)c([N+]2=CN(c3ccccc3-c3ccccc3)[C@H](c3ccccc3)[C@H]2c2ccccc2)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate?
The InChIKey is MJCBMMXXGZDOHT-OZBLHQGLSA-N. The full InChI is InChI=1S/C36H33N2.BF4/c1-26-23-27(2)34(28(3)24-26)38-25-37(33-22-14-13-21-32(33)29-15-7-4-8-16-29)35(30-17-9-5-10-18-30)36(38)31-19-11-6-12-20-31;2-1(3,4)5/h4-25,35-36H,1-3H3;/q+1;-1/t35-,36-;/m1./s1.
What are the key properties of (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate?
(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate has a molecular weight of 580.48 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 171371417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).