3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole

C27H26BrN — CID 46845679

IUPAC3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole
SMILESCCCCCc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26BrN/c1-2-3-6-15-26-25(21-16-18-23(28)19-17-21)20-27(22-11-7-4-8-12-22)29(26)24-13-9-5-10-14-24/h4-5,7-14,16-20H,2-3,6,15H2,1H3
InChIKeyYVVBQQWSJFNZMD-UHFFFAOYSA-N
MW444.42 g/mol
LogP8.31
Rot. Bonds7

About 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole

3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole (PubChem CID 46845679) has the molecular formula C27H26BrN and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole
PubChem CID46845679
Molecular FormulaC27H26BrN
Molecular Weight444.42 g/mol
Exact Mass443.12
IUPAC Name3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole
SMILESCCCCCc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26BrN/c1-2-3-6-15-26-25(21-16-18-23(28)19-17-21)20-27(22-11-7-4-8-12-22)29(26)24-13-9-5-10-14-24/h4-5,7-14,16-20H,2-3,6,15H2,1H3
InChIKeyYVVBQQWSJFNZMD-UHFFFAOYSA-N
XLogP8.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole?
The IUPAC name of 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole (CID 46845679) is 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole.
What is the SMILES notation for 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole?
The canonical SMILES for 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole is CCCCCc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole?
The InChIKey is YVVBQQWSJFNZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN/c1-2-3-6-15-26-25(21-16-18-23(28)19-17-21)20-27(22-11-7-4-8-12-22)29(26)24-13-9-5-10-14-24/h4-5,7-14,16-20H,2-3,6,15H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole?
3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole has a molecular weight of 444.42 g/mol, XLogP of 8.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-pentyl-1,5-diphenylpyrrole is sourced from PubChem (CID 46845679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).