1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)

C50H83N5 — CID 159248349

IUPAC1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)
SMILESCC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1
InChIInChI=1S/3C13H21N.C11H20N2/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6/h3*7-9H,1-6H3;7-8H,1-6H3
InChIKeyKUYRGKIGIWHXFK-UHFFFAOYSA-N
MW754.25 g/mol
LogP13.97
Rot. Bonds

About 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)

1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine) (PubChem CID 159248349) has the molecular formula C50H83N5 and a molecular weight of 754.25 g/mol. Its IUPAC name is 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine).

Molecular Properties

Compound Name1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)
PubChem CID159248349
Molecular FormulaC50H83N5
Molecular Weight754.25 g/mol
Exact Mass753.66
IUPAC Name1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)
SMILESCC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1
InChIInChI=1S/3C13H21N.C11H20N2/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6/h3*7-9H,1-6H3;7-8H,1-6H3
InChIKeyKUYRGKIGIWHXFK-UHFFFAOYSA-N
XLogP13.97
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.25
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)?
The IUPAC name of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine) (CID 159248349) is 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine).
What is the SMILES notation for 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)?
The canonical SMILES for 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine) is CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)?
The InChIKey is KUYRGKIGIWHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H21N.C11H20N2/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6/h3*7-9H,1-6H3;7-8H,1-6H3.
What are the key properties of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine)?
1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine) has a molecular weight of 754.25 g/mol, XLogP of 13.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine;bis(2,5-ditert-butylpyridine) is sourced from PubChem (CID 159248349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).