2-bromo-9-phenyl-1,10-phenanthroline

C36H22Br2N4 — CID 159617256

IUPAC2-bromo-9-phenyl-1,10-phenanthroline
SMILESBrc1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.Brc1ccc2ccc3ccc(-c4ccccc4)nc3c2n1
InChIInChI=1S/2C18H11BrN2/c2*19-16-11-9-14-7-6-13-8-10-15(12-4-2-1-3-5-12)20-17(13)18(14)21-16/h2*1-11H
InChIKeyMNKZBKSDWUOPCP-UHFFFAOYSA-N
MW670.41 g/mol
LogP10.43
Rot. Bonds2

About 2-bromo-9-phenyl-1,10-phenanthroline

2-bromo-9-phenyl-1,10-phenanthroline (PubChem CID 159617256) has the molecular formula C36H22Br2N4 and a molecular weight of 670.41 g/mol. Its IUPAC name is 2-bromo-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-bromo-9-phenyl-1,10-phenanthroline
PubChem CID159617256
Molecular FormulaC36H22Br2N4
Molecular Weight670.41 g/mol
Exact Mass668.02
IUPAC Name2-bromo-9-phenyl-1,10-phenanthroline
SMILESBrc1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.Brc1ccc2ccc3ccc(-c4ccccc4)nc3c2n1
InChIInChI=1S/2C18H11BrN2/c2*19-16-11-9-14-7-6-13-8-10-15(12-4-2-1-3-5-12)20-17(13)18(14)21-16/h2*1-11H
InChIKeyMNKZBKSDWUOPCP-UHFFFAOYSA-N
XLogP10.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.41
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-9-[6-(9-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]-1,10-phenanthroline
CID 129265651
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
2-phenyl-9-[4-[2-[2-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010512
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-bromo-7-phenylbenzo[b][1,10]phenanthroline
CID 134559754
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-phenylquinolin-8-olate
CID 22660489
iridium;2-phenylbenzo[h]quinoline
CID 175438986
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-bromo-9-phenyl-1,10-phenanthroline (CID 159617256) is 2-bromo-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-bromo-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-bromo-9-phenyl-1,10-phenanthroline is Brc1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.Brc1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.
What is the InChIKey of 2-bromo-9-phenyl-1,10-phenanthroline?
The InChIKey is MNKZBKSDWUOPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11BrN2/c2*19-16-11-9-14-7-6-13-8-10-15(12-4-2-1-3-5-12)20-17(13)18(14)21-16/h2*1-11H.
What are the key properties of 2-bromo-9-phenyl-1,10-phenanthroline?
2-bromo-9-phenyl-1,10-phenanthroline has a molecular weight of 670.41 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 159617256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).