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

C26H15BrN4 — CID 134599286

IUPAC6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3ccc(-c4ncccn4)c4ccccc34)nc2c2ncccc12
InChIInChI=1S/C26H15BrN4/c27-22-15-16-8-11-23(31-24(16)25-21(22)7-3-12-28-25)19-9-10-20(26-29-13-4-14-30-26)18-6-2-1-5-17(18)19/h1-15H
InChIKeyUBUGOSVFQOPOLA-UHFFFAOYSA-N
MW463.34 g/mol
LogP6.82
Rot. Bonds2

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

6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline (PubChem CID 134599286) has the molecular formula C26H15BrN4 and a molecular weight of 463.34 g/mol. Its IUPAC name is 6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
PubChem CID134599286
Molecular FormulaC26H15BrN4
Molecular Weight463.34 g/mol
Exact Mass462.05
IUPAC Name6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3ccc(-c4ncccn4)c4ccccc34)nc2c2ncccc12
InChIInChI=1S/C26H15BrN4/c27-22-15-16-8-11-23(31-24(16)25-21(22)7-3-12-28-25)19-9-10-20(26-29-13-4-14-30-26)18-6-2-1-5-17(18)19/h1-15H
InChIKeyUBUGOSVFQOPOLA-UHFFFAOYSA-N
XLogP6.82
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 56.82
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-ylnaphthalen-1-yl)-1,10-phenanthroline?
The IUPAC name of 6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline (CID 134599286) is 6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline is Brc1cc2ccc(-c3ccc(-c4ncccn4)c4ccccc34)nc2c2ncccc12.
What is the InChIKey of 6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline?
The InChIKey is UBUGOSVFQOPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrN4/c27-22-15-16-8-11-23(31-24(16)25-21(22)7-3-12-28-25)19-9-10-20(26-29-13-4-14-30-26)18-6-2-1-5-17(18)19/h1-15H.
What are the key properties of 6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline?
6-bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline has a molecular weight of 463.34 g/mol, XLogP of 6.82, 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-ylnaphthalen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 134599286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).