(2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate

C33H33BF4N2 — CID 46221763

IUPAC(2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate
SMILESC(N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C33H33N2.BF4/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29;2-1(3,4)5/h1-20,25,30-33H,21-24H2;/q+1;-1/t30-,31-,32-,33-;/m1./s1
InChIKeyRKLHUHRTFDXZEQ-ZNOPIPGTSA-N
MW544.45 g/mol
LogP9.18
Rot. Bonds5

About (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate

(2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate (PubChem CID 46221763) has the molecular formula C33H33BF4N2 and a molecular weight of 544.45 g/mol. Its IUPAC name is (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate.

Molecular Properties

Compound Name(2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate
PubChem CID46221763
Molecular FormulaC33H33BF4N2
Molecular Weight544.45 g/mol
Exact Mass544.27
IUPAC Name(2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate
SMILESC(N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C33H33N2.BF4/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29;2-1(3,4)5/h1-20,25,30-33H,21-24H2;/q+1;-1/t30-,31-,32-,33-;/m1./s1
InChIKeyRKLHUHRTFDXZEQ-ZNOPIPGTSA-N
XLogP9.18
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate?
The IUPAC name of (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate (CID 46221763) is (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate.
What is the SMILES notation for (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate?
The canonical SMILES for (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate is C(N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate?
The InChIKey is RKLHUHRTFDXZEQ-ZNOPIPGTSA-N. The full InChI is InChI=1S/C33H33N2.BF4/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29;2-1(3,4)5/h1-20,25,30-33H,21-24H2;/q+1;-1/t30-,31-,32-,33-;/m1./s1.
What are the key properties of (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate?
(2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate has a molecular weight of 544.45 g/mol, XLogP of 9.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-[[(2R,5R)-2,5-diphenylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-diphenylpyrrolidine tetrafluoroborate is sourced from PubChem (CID 46221763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).