2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine

C41H45Br2N3O2 — CID 100962751

IUPAC2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc(-c3cccc(-c4ccc(-c5cc(Br)cc(COCCCCCC)c5)cn4)n3)nc2)c1
InChIInChI=1S/C41H45Br2N3O2/c1-3-5-7-9-18-47-28-30-20-34(24-36(42)22-30)32-14-16-38(44-26-32)40-12-11-13-41(46-40)39-17-15-33(27-45-39)35-21-31(23-37(43)25-35)29-48-19-10-8-6-4-2/h11-17,20-27H,3-10,18-19,28-29H2,1-2H3
InChIKeyAYZSNEWODWROJD-UHFFFAOYSA-N
MW771.64 g/mol
LogP12.26
Rot. Bonds18

About 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine

2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine (PubChem CID 100962751) has the molecular formula C41H45Br2N3O2 and a molecular weight of 771.64 g/mol. Its IUPAC name is 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
PubChem CID100962751
Molecular FormulaC41H45Br2N3O2
Molecular Weight771.64 g/mol
Exact Mass769.19
IUPAC Name2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc(-c3cccc(-c4ccc(-c5cc(Br)cc(COCCCCCC)c5)cn4)n3)nc2)c1
InChIInChI=1S/C41H45Br2N3O2/c1-3-5-7-9-18-47-28-30-20-34(24-36(42)22-30)32-14-16-38(44-26-32)40-12-11-13-41(46-40)39-17-15-33(27-45-39)35-21-31(23-37(43)25-35)29-48-19-10-8-6-4-2/h11-17,20-27H,3-10,18-19,28-29H2,1-2H3
InChIKeyAYZSNEWODWROJD-UHFFFAOYSA-N
XLogP12.26
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.64
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]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 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
The IUPAC name of 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine (CID 100962751) is 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine is CCCCCCOCc1cc(Br)cc(-c2ccc(-c3cccc(-c4ccc(-c5cc(Br)cc(COCCCCCC)c5)cn4)n3)nc2)c1.
What is the InChIKey of 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
The InChIKey is AYZSNEWODWROJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Br2N3O2/c1-3-5-7-9-18-47-28-30-20-34(24-36(42)22-30)32-14-16-38(44-26-32)40-12-11-13-41(46-40)39-17-15-33(27-45-39)35-21-31(23-37(43)25-35)29-48-19-10-8-6-4-2/h11-17,20-27H,3-10,18-19,28-29H2,1-2H3.
What are the key properties of 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine?
2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine has a molecular weight of 771.64 g/mol, XLogP of 12.26, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 100962751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).