2-(4-pyren-1-ylbutyl)-1H-pyrrole

C24H21N — CID 91226449

IUPAC2-(4-pyren-1-ylbutyl)-1H-pyrrole
SMILESc1c[nH]c(CCCCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C24H21N/c1(2-8-21-9-4-16-25-21)5-17-10-11-20-13-12-18-6-3-7-19-14-15-22(17)24(20)23(18)19/h3-4,6-7,9-16,25H,1-2,5,8H2
InChIKeyXKSWFGAISIOEOY-UHFFFAOYSA-N
MW323.44 g/mol
LogP6.48
Rot. Bonds5

About 2-(4-pyren-1-ylbutyl)-1H-pyrrole

2-(4-pyren-1-ylbutyl)-1H-pyrrole (PubChem CID 91226449) has the molecular formula C24H21N and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(4-pyren-1-ylbutyl)-1H-pyrrole.

Molecular Properties

Compound Name2-(4-pyren-1-ylbutyl)-1H-pyrrole
PubChem CID91226449
Molecular FormulaC24H21N
Molecular Weight323.44 g/mol
Exact Mass323.17
IUPAC Name2-(4-pyren-1-ylbutyl)-1H-pyrrole
SMILESc1c[nH]c(CCCCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C24H21N/c1(2-8-21-9-4-16-25-21)5-17-10-11-20-13-12-18-6-3-7-19-14-15-22(17)24(20)23(18)19/h3-4,6-7,9-16,25H,1-2,5,8H2
InChIKeyXKSWFGAISIOEOY-UHFFFAOYSA-N
XLogP6.48
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Hapalindole J
CID 21761739
1H-Indole, 3-((4-methyl-1-naphthalenyl)methyl)-1-pentyl-
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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyren-1-ylbutyl)-1H-pyrrole?
The IUPAC name of 2-(4-pyren-1-ylbutyl)-1H-pyrrole (CID 91226449) is 2-(4-pyren-1-ylbutyl)-1H-pyrrole.
What is the SMILES notation for 2-(4-pyren-1-ylbutyl)-1H-pyrrole?
The canonical SMILES for 2-(4-pyren-1-ylbutyl)-1H-pyrrole is c1c[nH]c(CCCCc2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 2-(4-pyren-1-ylbutyl)-1H-pyrrole?
The InChIKey is XKSWFGAISIOEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N/c1(2-8-21-9-4-16-25-21)5-17-10-11-20-13-12-18-6-3-7-19-14-15-22(17)24(20)23(18)19/h3-4,6-7,9-16,25H,1-2,5,8H2.
What are the key properties of 2-(4-pyren-1-ylbutyl)-1H-pyrrole?
2-(4-pyren-1-ylbutyl)-1H-pyrrole has a molecular weight of 323.44 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyren-1-ylbutyl)-1H-pyrrole is sourced from PubChem (CID 91226449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).