(2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate

C49H41BF4N2 — CID 87288354

IUPAC(2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate
SMILESC(N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12)=[N+]1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12.F[B-](F)(F)F
InChIInChI=1S/C49H41N2.BF4/c1-5-21-38-34(13-1)17-9-25-42(38)46-29-30-47(43-26-10-18-35-14-2-6-22-39(35)43)50(46)33-51-48(44-27-11-19-36-15-3-7-23-40(36)44)31-32-49(51)45-28-12-20-37-16-4-8-24-41(37)45;2-1(3,4)5/h1-28,33,46-49H,29-32H2;/q+1;-1/t46-,47-,48-,49-;/m0./s1
InChIKeyXXGMQSFVTWBKDE-VWENUQMXSA-N
MW744.69 g/mol
LogP13.79
Rot. Bonds5

About (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate

(2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate (PubChem CID 87288354) has the molecular formula C49H41BF4N2 and a molecular weight of 744.69 g/mol. Its IUPAC name is (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate.

Molecular Properties

Compound Name(2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate
PubChem CID87288354
Molecular FormulaC49H41BF4N2
Molecular Weight744.69 g/mol
Exact Mass744.33
IUPAC Name(2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate
SMILESC(N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12)=[N+]1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12.F[B-](F)(F)F
InChIInChI=1S/C49H41N2.BF4/c1-5-21-38-34(13-1)17-9-25-42(38)46-29-30-47(43-26-10-18-35-14-2-6-22-39(35)43)50(46)33-51-48(44-27-11-19-36-15-3-7-23-40(36)44)31-32-49(51)45-28-12-20-37-16-4-8-24-41(37)45;2-1(3,4)5/h1-28,33,46-49H,29-32H2;/q+1;-1/t46-,47-,48-,49-;/m0./s1
InChIKeyXXGMQSFVTWBKDE-VWENUQMXSA-N
XLogP13.79
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.69
LogP ≤ 513.79
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 (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate?
The IUPAC name of (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate (CID 87288354) is (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate.
What is the SMILES notation for (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate?
The canonical SMILES for (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate is C(N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12)=[N+]1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12.F[B-](F)(F)F.
What is the InChIKey of (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate?
The InChIKey is XXGMQSFVTWBKDE-VWENUQMXSA-N. The full InChI is InChI=1S/C49H41N2.BF4/c1-5-21-38-34(13-1)17-9-25-42(38)46-29-30-47(43-26-10-18-35-14-2-6-22-39(35)43)50(46)33-51-48(44-27-11-19-36-15-3-7-23-40(36)44)31-32-49(51)45-28-12-20-37-16-4-8-24-41(37)45;2-1(3,4)5/h1-28,33,46-49H,29-32H2;/q+1;-1/t46-,47-,48-,49-;/m0./s1.
What are the key properties of (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate?
(2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate has a molecular weight of 744.69 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[[(2S,5S)-2,5-dinaphthalen-1-ylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dinaphthalen-1-ylpyrrolidine tetrafluoroborate is sourced from PubChem (CID 87288354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).