3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole

C22H23N — CID 13223952

IUPAC3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole
SMILESCC(C)=C(C)Cc1cc(-c2ccccc2)[nH]c1-c1ccccc1
InChIInChI=1S/C22H23N/c1-16(2)17(3)14-20-15-21(18-10-6-4-7-11-18)23-22(20)19-12-8-5-9-13-19/h4-13,15,23H,14H2,1-3H3
InChIKeyWBLOCRMGWXZHPP-UHFFFAOYSA-N
MW301.43 g/mol
LogP6.25
Rot. Bonds4

About 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole

3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole (PubChem CID 13223952) has the molecular formula C22H23N and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole.

Molecular Properties

Compound Name3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole
PubChem CID13223952
Molecular FormulaC22H23N
Molecular Weight301.43 g/mol
Exact Mass301.18
IUPAC Name3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole
SMILESCC(C)=C(C)Cc1cc(-c2ccccc2)[nH]c1-c1ccccc1
InChIInChI=1S/C22H23N/c1-16(2)17(3)14-20-15-21(18-10-6-4-7-11-18)23-22(20)19-12-8-5-9-13-19/h4-13,15,23H,14H2,1-3H3
InChIKeyWBLOCRMGWXZHPP-UHFFFAOYSA-N
XLogP6.25
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole?
The IUPAC name of 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole (CID 13223952) is 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole.
What is the SMILES notation for 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole?
The canonical SMILES for 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole is CC(C)=C(C)Cc1cc(-c2ccccc2)[nH]c1-c1ccccc1.
What is the InChIKey of 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole?
The InChIKey is WBLOCRMGWXZHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N/c1-16(2)17(3)14-20-15-21(18-10-6-4-7-11-18)23-22(20)19-12-8-5-9-13-19/h4-13,15,23H,14H2,1-3H3.
What are the key properties of 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole?
3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole has a molecular weight of 301.43 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole is sourced from PubChem (CID 13223952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).