2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine

C39H27BrN4 — CID 118041842

IUPAC2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
SMILESBrCc1ccc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c3)c2)cn1
InChIInChI=1S/C39H27BrN4/c40-22-39-11-10-32(26-44-39)38-19-34(18-37(21-38)31-9-4-14-43-25-31)28-6-1-5-27(15-28)33-16-35(29-7-2-12-41-23-29)20-36(17-33)30-8-3-13-42-24-30/h1-21,23-26H,22H2
InChIKeyKKWDVQMZZBDRCZ-UHFFFAOYSA-N
MW631.58 g/mol
LogP10.16
Rot. Bonds7

About 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine

2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 118041842) has the molecular formula C39H27BrN4 and a molecular weight of 631.58 g/mol. Its IUPAC name is 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
PubChem CID118041842
Molecular FormulaC39H27BrN4
Molecular Weight631.58 g/mol
Exact Mass630.14
IUPAC Name2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
SMILESBrCc1ccc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c3)c2)cn1
InChIInChI=1S/C39H27BrN4/c40-22-39-11-10-32(26-44-39)38-19-34(18-37(21-38)31-9-4-14-43-25-31)28-6-1-5-27(15-28)33-16-35(29-7-2-12-41-23-29)20-36(17-33)30-8-3-13-42-24-30/h1-21,23-26H,22H2
InChIKeyKKWDVQMZZBDRCZ-UHFFFAOYSA-N
XLogP10.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine (CID 118041842) is 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine is BrCc1ccc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c3)c2)cn1.
What is the InChIKey of 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is KKWDVQMZZBDRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27BrN4/c40-22-39-11-10-32(26-44-39)38-19-34(18-37(21-38)31-9-4-14-43-25-31)28-6-1-5-27(15-28)33-16-35(29-7-2-12-41-23-29)20-36(17-33)30-8-3-13-42-24-30/h1-21,23-26H,22H2.
What are the key properties of 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine?
2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 631.58 g/mol, XLogP of 10.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 118041842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).