3,4-ditert-butyl-1-phenylpyrrole

C18H25N — CID 91935680

IUPAC3,4-ditert-butyl-1-phenylpyrrole
SMILESCC(C)(C)c1cn(-c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C18H25N/c1-17(2,3)15-12-19(13-16(15)18(4,5)6)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyZBBUTSZYDIDOBS-UHFFFAOYSA-N
MW255.40 g/mol
LogP5.07
Rot. Bonds1

About 3,4-ditert-butyl-1-phenylpyrrole

3,4-ditert-butyl-1-phenylpyrrole (PubChem CID 91935680) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-phenylpyrrole.

Molecular Properties

Compound Name3,4-ditert-butyl-1-phenylpyrrole
PubChem CID91935680
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name3,4-ditert-butyl-1-phenylpyrrole
SMILESCC(C)(C)c1cn(-c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C18H25N/c1-17(2,3)15-12-19(13-16(15)18(4,5)6)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyZBBUTSZYDIDOBS-UHFFFAOYSA-N
XLogP5.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-phenylpyrrole?
The IUPAC name of 3,4-ditert-butyl-1-phenylpyrrole (CID 91935680) is 3,4-ditert-butyl-1-phenylpyrrole.
What is the SMILES notation for 3,4-ditert-butyl-1-phenylpyrrole?
The canonical SMILES for 3,4-ditert-butyl-1-phenylpyrrole is CC(C)(C)c1cn(-c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-1-phenylpyrrole?
The InChIKey is ZBBUTSZYDIDOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-17(2,3)15-12-19(13-16(15)18(4,5)6)14-10-8-7-9-11-14/h7-13H,1-6H3.
What are the key properties of 3,4-ditert-butyl-1-phenylpyrrole?
3,4-ditert-butyl-1-phenylpyrrole has a molecular weight of 255.40 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-phenylpyrrole is sourced from PubChem (CID 91935680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).