2,5-dioctyl-3-phenyl-1H-pyrrole

C26H41N — CID 174734668

IUPAC2,5-dioctyl-3-phenyl-1H-pyrrole
SMILESCCCCCCCCc1cc(-c2ccccc2)c(CCCCCCCC)[nH]1
InChIInChI=1S/C26H41N/c1-3-5-7-9-11-16-20-24-22-25(23-18-14-13-15-19-23)26(27-24)21-17-12-10-8-6-4-2/h13-15,18-19,22,27H,3-12,16-17,20-21H2,1-2H3
InChIKeyNCUMIAOZMHOZIW-UHFFFAOYSA-N
MW367.62 g/mol
LogP8.49
Rot. Bonds15

About 2,5-dioctyl-3-phenyl-1H-pyrrole

2,5-dioctyl-3-phenyl-1H-pyrrole (PubChem CID 174734668) has the molecular formula C26H41N and a molecular weight of 367.62 g/mol. Its IUPAC name is 2,5-dioctyl-3-phenyl-1H-pyrrole.

Molecular Properties

Compound Name2,5-dioctyl-3-phenyl-1H-pyrrole
PubChem CID174734668
Molecular FormulaC26H41N
Molecular Weight367.62 g/mol
Exact Mass367.32
IUPAC Name2,5-dioctyl-3-phenyl-1H-pyrrole
SMILESCCCCCCCCc1cc(-c2ccccc2)c(CCCCCCCC)[nH]1
InChIInChI=1S/C26H41N/c1-3-5-7-9-11-16-20-24-22-25(23-18-14-13-15-19-23)26(27-24)21-17-12-10-8-6-4-2/h13-15,18-19,22,27H,3-12,16-17,20-21H2,1-2H3
InChIKeyNCUMIAOZMHOZIW-UHFFFAOYSA-N
XLogP8.49
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-hexyl-1H-indole
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1,1'-biphenyl;hexadecane
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2-octylazulene
CID 101406191
2-pentyl-5,10-diphenyl-1H-phenanthro[9,10-b]pyrrole
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1-hexyl-4-(2-phenylphenyl)benzene;sulfane
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4-pentyl-2-phenylphenol
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CID 174945702

Frequently Asked Questions

What is the IUPAC name of 2,5-dioctyl-3-phenyl-1H-pyrrole?
The IUPAC name of 2,5-dioctyl-3-phenyl-1H-pyrrole (CID 174734668) is 2,5-dioctyl-3-phenyl-1H-pyrrole.
What is the SMILES notation for 2,5-dioctyl-3-phenyl-1H-pyrrole?
The canonical SMILES for 2,5-dioctyl-3-phenyl-1H-pyrrole is CCCCCCCCc1cc(-c2ccccc2)c(CCCCCCCC)[nH]1.
What is the InChIKey of 2,5-dioctyl-3-phenyl-1H-pyrrole?
The InChIKey is NCUMIAOZMHOZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N/c1-3-5-7-9-11-16-20-24-22-25(23-18-14-13-15-19-23)26(27-24)21-17-12-10-8-6-4-2/h13-15,18-19,22,27H,3-12,16-17,20-21H2,1-2H3.
What are the key properties of 2,5-dioctyl-3-phenyl-1H-pyrrole?
2,5-dioctyl-3-phenyl-1H-pyrrole has a molecular weight of 367.62 g/mol, XLogP of 8.49, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctyl-3-phenyl-1H-pyrrole is sourced from PubChem (CID 174734668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).