2,3,5-tritert-butyl-1H-pyrrole

C16H29N — CID 12722275

IUPAC2,3,5-tritert-butyl-1H-pyrrole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1
InChIInChI=1S/C16H29N/c1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9/h10,17H,1-9H3
InChIKeySLBIWZKDYTWOAN-UHFFFAOYSA-N
MW235.41 g/mol
LogP4.91
Rot. Bonds

About 2,3,5-tritert-butyl-1H-pyrrole

2,3,5-tritert-butyl-1H-pyrrole (PubChem CID 12722275) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 2,3,5-tritert-butyl-1H-pyrrole.

Molecular Properties

Compound Name2,3,5-tritert-butyl-1H-pyrrole
PubChem CID12722275
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name2,3,5-tritert-butyl-1H-pyrrole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1
InChIInChI=1S/C16H29N/c1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9/h10,17H,1-9H3
InChIKeySLBIWZKDYTWOAN-UHFFFAOYSA-N
XLogP4.91
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tritert-butyl-1H-pyrrole?
The IUPAC name of 2,3,5-tritert-butyl-1H-pyrrole (CID 12722275) is 2,3,5-tritert-butyl-1H-pyrrole.
What is the SMILES notation for 2,3,5-tritert-butyl-1H-pyrrole?
The canonical SMILES for 2,3,5-tritert-butyl-1H-pyrrole is CC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1.
What is the InChIKey of 2,3,5-tritert-butyl-1H-pyrrole?
The InChIKey is SLBIWZKDYTWOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9/h10,17H,1-9H3.
What are the key properties of 2,3,5-tritert-butyl-1H-pyrrole?
2,3,5-tritert-butyl-1H-pyrrole has a molecular weight of 235.41 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tritert-butyl-1H-pyrrole is sourced from PubChem (CID 12722275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).