1,3,4-tritert-butylpyrrole

C16H29N — CID 24977707

IUPAC1,3,4-tritert-butylpyrrole
SMILESCC(C)(C)c1cn(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H29N/c1-14(2,3)12-10-17(16(7,8)9)11-13(12)15(4,5)6/h10-11H,1-9H3
InChIKeyOJRHVDCSNCNQIG-UHFFFAOYSA-N
MW235.41 g/mol
LogP4.84
Rot. Bonds

About 1,3,4-tritert-butylpyrrole

1,3,4-tritert-butylpyrrole (PubChem CID 24977707) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 1,3,4-tritert-butylpyrrole.

Molecular Properties

Compound Name1,3,4-tritert-butylpyrrole
PubChem CID24977707
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name1,3,4-tritert-butylpyrrole
SMILESCC(C)(C)c1cn(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H29N/c1-14(2,3)12-10-17(16(7,8)9)11-13(12)15(4,5)6/h10-11H,1-9H3
InChIKeyOJRHVDCSNCNQIG-UHFFFAOYSA-N
XLogP4.84
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-tritert-butylpyrrole?
The IUPAC name of 1,3,4-tritert-butylpyrrole (CID 24977707) is 1,3,4-tritert-butylpyrrole.
What is the SMILES notation for 1,3,4-tritert-butylpyrrole?
The canonical SMILES for 1,3,4-tritert-butylpyrrole is CC(C)(C)c1cn(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,3,4-tritert-butylpyrrole?
The InChIKey is OJRHVDCSNCNQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-14(2,3)12-10-17(16(7,8)9)11-13(12)15(4,5)6/h10-11H,1-9H3.
What are the key properties of 1,3,4-tritert-butylpyrrole?
1,3,4-tritert-butylpyrrole has a molecular weight of 235.41 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tritert-butylpyrrole is sourced from PubChem (CID 24977707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).