4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine

C21H14BrClN2 — CID 12967034

IUPAC4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine
SMILESClc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C21H14BrClN2/c22-17-3-1-2-16(12-17)19-13-20(14-4-6-18(23)7-5-14)25-21(19)15-8-10-24-11-9-15/h1-13,25H
InChIKeyDKZILDKFHNFIHZ-UHFFFAOYSA-N
MW409.71 g/mol
LogP6.83
Rot. Bonds3

About 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine

4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine (PubChem CID 12967034) has the molecular formula C21H14BrClN2 and a molecular weight of 409.71 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine
PubChem CID12967034
Molecular FormulaC21H14BrClN2
Molecular Weight409.71 g/mol
Exact Mass408.00
IUPAC Name4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine
SMILESClc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C21H14BrClN2/c22-17-3-1-2-16(12-17)19-13-20(14-4-6-18(23)7-5-14)25-21(19)15-8-10-24-11-9-15/h1-13,25H
InChIKeyDKZILDKFHNFIHZ-UHFFFAOYSA-N
XLogP6.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.71
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine?
The IUPAC name of 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine (CID 12967034) is 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine.
What is the SMILES notation for 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine?
The canonical SMILES for 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine is Clc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine?
The InChIKey is DKZILDKFHNFIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN2/c22-17-3-1-2-16(12-17)19-13-20(14-4-6-18(23)7-5-14)25-21(19)15-8-10-24-11-9-15/h1-13,25H.
What are the key properties of 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine?
4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine has a molecular weight of 409.71 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine is sourced from PubChem (CID 12967034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).