6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline

C22H13BrN4 — CID 134590450

IUPAC6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3ccc(-c4ncccn4)cc3)nc2c2ncccc12
InChIInChI=1S/C22H13BrN4/c23-18-13-16-8-9-19(27-20(16)21-17(18)3-1-10-24-21)14-4-6-15(7-5-14)22-25-11-2-12-26-22/h1-13H
InChIKeyBCUGCCVTOKICGR-UHFFFAOYSA-N
MW413.28 g/mol
LogP5.67
Rot. Bonds2

About 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline

6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline (PubChem CID 134590450) has the molecular formula C22H13BrN4 and a molecular weight of 413.28 g/mol. Its IUPAC name is 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
PubChem CID134590450
Molecular FormulaC22H13BrN4
Molecular Weight413.28 g/mol
Exact Mass412.03
IUPAC Name6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3ccc(-c4ncccn4)cc3)nc2c2ncccc12
InChIInChI=1S/C22H13BrN4/c23-18-13-16-8-9-19(27-20(16)21-17(18)3-1-10-24-21)14-4-6-15(7-5-14)22-25-11-2-12-26-22/h1-13H
InChIKeyBCUGCCVTOKICGR-UHFFFAOYSA-N
XLogP5.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline (CID 134590450) is 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline is Brc1cc2ccc(-c3ccc(-c4ncccn4)cc3)nc2c2ncccc12.
What is the InChIKey of 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is BCUGCCVTOKICGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN4/c23-18-13-16-8-9-19(27-20(16)21-17(18)3-1-10-24-21)14-4-6-15(7-5-14)22-25-11-2-12-26-22/h1-13H.
What are the key properties of 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 413.28 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134590450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).