tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)

C60H125N5 — CID 157224703

IUPACtris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)
SMILESCC(C)(C)C1CCC(C(C)(C)C)N1.CC(C)(C)C1CCC(C(C)(C)C)N1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1
InChIInChI=1S/5C12H25N/c3*1-11(2,3)10-7-8-13(9-10)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6/h3*10H,7-9H2,1-6H3;2*9-10,13H,7-8H2,1-6H3
InChIKeyATKGNEGBGVIMSE-UHFFFAOYSA-N
MW916.69 g/mol
LogP15.86
Rot. Bonds

About tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)

tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine) (PubChem CID 157224703) has the molecular formula C60H125N5 and a molecular weight of 916.69 g/mol. Its IUPAC name is tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine).

Molecular Properties

Compound Nametris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)
PubChem CID157224703
Molecular FormulaC60H125N5
Molecular Weight916.69 g/mol
Exact Mass915.99
IUPAC Nametris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)
SMILESCC(C)(C)C1CCC(C(C)(C)C)N1.CC(C)(C)C1CCC(C(C)(C)C)N1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1
InChIInChI=1S/5C12H25N/c3*1-11(2,3)10-7-8-13(9-10)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6/h3*10H,7-9H2,1-6H3;2*9-10,13H,7-8H2,1-6H3
InChIKeyATKGNEGBGVIMSE-UHFFFAOYSA-N
XLogP15.86
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.69
LogP ≤ 515.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)?
The IUPAC name of tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine) (CID 157224703) is tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine).
What is the SMILES notation for tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)?
The canonical SMILES for tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine) is CC(C)(C)C1CCC(C(C)(C)C)N1.CC(C)(C)C1CCC(C(C)(C)C)N1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.
What is the InChIKey of tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)?
The InChIKey is ATKGNEGBGVIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H25N/c3*1-11(2,3)10-7-8-13(9-10)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6/h3*10H,7-9H2,1-6H3;2*9-10,13H,7-8H2,1-6H3.
What are the key properties of tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine)?
tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine) has a molecular weight of 916.69 g/mol, XLogP of 15.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3-ditert-butylpyrrolidine);bis(2,5-ditert-butylpyrrolidine) is sourced from PubChem (CID 157224703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).