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

C28H17BrN4 — CID 134599526

IUPAC6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3ccc(-c4ccc(-c5ncccn5)cc4)cc3)nc2c2ncccc12
InChIInChI=1S/C28H17BrN4/c29-24-17-22-12-13-25(33-26(22)27-23(24)3-1-14-30-27)20-8-4-18(5-9-20)19-6-10-21(11-7-19)28-31-15-2-16-32-28/h1-17H
InChIKeyJYKUQNFGICRYIL-UHFFFAOYSA-N
MW489.38 g/mol
LogP7.34
Rot. Bonds3

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

6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 134599526) has the molecular formula C28H17BrN4 and a molecular weight of 489.38 g/mol. Its IUPAC name is 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
PubChem CID134599526
Molecular FormulaC28H17BrN4
Molecular Weight489.38 g/mol
Exact Mass488.06
IUPAC Name6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3ccc(-c4ccc(-c5ncccn5)cc4)cc3)nc2c2ncccc12
InChIInChI=1S/C28H17BrN4/c29-24-17-22-12-13-25(33-26(22)27-23(24)3-1-14-30-27)20-8-4-18(5-9-20)19-6-10-21(11-7-19)28-31-15-2-16-32-28/h1-17H
InChIKeyJYKUQNFGICRYIL-UHFFFAOYSA-N
XLogP7.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 57.34
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-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline (CID 134599526) is 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline is Brc1cc2ccc(-c3ccc(-c4ccc(-c5ncccn5)cc4)cc3)nc2c2ncccc12.
What is the InChIKey of 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?
The InChIKey is JYKUQNFGICRYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN4/c29-24-17-22-12-13-25(33-26(22)27-23(24)3-1-14-30-27)20-8-4-18(5-9-20)19-6-10-21(11-7-19)28-31-15-2-16-32-28/h1-17H.
What are the key properties of 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?
6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 489.38 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134599526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).