2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole

C60H113N — CID 173176322

IUPAC2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H113N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-59-57-58-61-60(59)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-58,61H,3-52H2,1-2H3/b55-53+,56-54+
InChIKeyZMLSQLVCLWOSMZ-DSZBTAPASA-N
MW848.57 g/mol
LogP22.59
Rot. Bonds52

About 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole

2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole (PubChem CID 173176322) has the molecular formula C60H113N and a molecular weight of 848.57 g/mol. Its IUPAC name is 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole.

Molecular Properties

Compound Name2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole
PubChem CID173176322
Molecular FormulaC60H113N
Molecular Weight848.57 g/mol
Exact Mass847.89
IUPAC Name2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H113N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-59-57-58-61-60(59)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-58,61H,3-52H2,1-2H3/b55-53+,56-54+
InChIKeyZMLSQLVCLWOSMZ-DSZBTAPASA-N
XLogP22.59
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.57
LogP ≤ 522.59
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

2,3-bis[(E)-docos-1-enyl]-1H-pyrrole
CID 173176733
2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole
CID 173177156
2,3-bis[(E)-tridec-1-enyl]-1H-pyrrole
CID 173177338
methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
CID 162800600
4-hept-1-enyl-1H-indole
CID 174657587
2-[(E)-octacos-1-enyl]-1H-pyrrole
CID 173176547
2-[(E)-hexacos-1-enyl]-1H-pyrrole
CID 173177344
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618
CID 173281821
CID 173281821
1-bromo-2-oct-1-enylbenzene
CID 54357749

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole?
The IUPAC name of 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole (CID 173176322) is 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole.
What is the SMILES notation for 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole?
The canonical SMILES for 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole is CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole?
The InChIKey is ZMLSQLVCLWOSMZ-DSZBTAPASA-N. The full InChI is InChI=1S/C60H113N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-59-57-58-61-60(59)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-58,61H,3-52H2,1-2H3/b55-53+,56-54+.
What are the key properties of 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole?
2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole has a molecular weight of 848.57 g/mol, XLogP of 22.59, 52 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole is sourced from PubChem (CID 173176322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).