4-bromo-3,5-di(pyren-2-yl)pyridine

C37H20BrN — CID 146681871

IUPAC4-bromo-3,5-di(pyren-2-yl)pyridine
SMILESBrc1c(-c2cc3ccc4cccc5ccc(c2)c3c45)cncc1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C37H20BrN/c38-37-31(29-15-25-11-7-21-3-1-4-22-8-12-26(16-29)35(25)33(21)22)19-39-20-32(37)30-17-27-13-9-23-5-2-6-24-10-14-28(18-30)36(27)34(23)24/h1-20H
InChIKeyHPLQOSJJDCADPF-UHFFFAOYSA-N
MW558.48 g/mol
LogP10.97
Rot. Bonds2

About 4-bromo-3,5-di(pyren-2-yl)pyridine

4-bromo-3,5-di(pyren-2-yl)pyridine (PubChem CID 146681871) has the molecular formula C37H20BrN and a molecular weight of 558.48 g/mol. Its IUPAC name is 4-bromo-3,5-di(pyren-2-yl)pyridine.

Molecular Properties

Compound Name4-bromo-3,5-di(pyren-2-yl)pyridine
PubChem CID146681871
Molecular FormulaC37H20BrN
Molecular Weight558.48 g/mol
Exact Mass557.08
IUPAC Name4-bromo-3,5-di(pyren-2-yl)pyridine
SMILESBrc1c(-c2cc3ccc4cccc5ccc(c2)c3c45)cncc1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C37H20BrN/c38-37-31(29-15-25-11-7-21-3-1-4-22-8-12-26(16-29)35(25)33(21)22)19-39-20-32(37)30-17-27-13-9-23-5-2-6-24-10-14-28(18-30)36(27)34(23)24/h1-20H
InChIKeyHPLQOSJJDCADPF-UHFFFAOYSA-N
XLogP10.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-di(pyren-2-yl)pyridine?
The IUPAC name of 4-bromo-3,5-di(pyren-2-yl)pyridine (CID 146681871) is 4-bromo-3,5-di(pyren-2-yl)pyridine.
What is the SMILES notation for 4-bromo-3,5-di(pyren-2-yl)pyridine?
The canonical SMILES for 4-bromo-3,5-di(pyren-2-yl)pyridine is Brc1c(-c2cc3ccc4cccc5ccc(c2)c3c45)cncc1-c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 4-bromo-3,5-di(pyren-2-yl)pyridine?
The InChIKey is HPLQOSJJDCADPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20BrN/c38-37-31(29-15-25-11-7-21-3-1-4-22-8-12-26(16-29)35(25)33(21)22)19-39-20-32(37)30-17-27-13-9-23-5-2-6-24-10-14-28(18-30)36(27)34(23)24/h1-20H.
What are the key properties of 4-bromo-3,5-di(pyren-2-yl)pyridine?
4-bromo-3,5-di(pyren-2-yl)pyridine has a molecular weight of 558.48 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-di(pyren-2-yl)pyridine is sourced from PubChem (CID 146681871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).