2-(4-bromophenyl)-1,10-phenanthroline

C36H22Br2N4 — CID 160537986

IUPAC2-(4-bromophenyl)-1,10-phenanthroline
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/2C18H11BrN2/c2*19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16/h2*1-11H
InChIKeyQWKGORNBNKAZFT-UHFFFAOYSA-N
MW670.41 g/mol
LogP10.43
Rot. Bonds2

About 2-(4-bromophenyl)-1,10-phenanthroline

2-(4-bromophenyl)-1,10-phenanthroline (PubChem CID 160537986) has the molecular formula C36H22Br2N4 and a molecular weight of 670.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,10-phenanthroline
PubChem CID160537986
Molecular FormulaC36H22Br2N4
Molecular Weight670.41 g/mol
Exact Mass668.02
IUPAC Name2-(4-bromophenyl)-1,10-phenanthroline
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/2C18H11BrN2/c2*19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16/h2*1-11H
InChIKeyQWKGORNBNKAZFT-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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-bromophenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 164519373
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-[4-[4-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 176785197
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 174201455
2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline
CID 164780762
2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline
CID 129174119
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137489964
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 58340445
2-[3-[7-(2-phenylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023081

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,10-phenanthroline?
The IUPAC name of 2-(4-bromophenyl)-1,10-phenanthroline (CID 160537986) is 2-(4-bromophenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4-bromophenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(4-bromophenyl)-1,10-phenanthroline is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1,10-phenanthroline?
The InChIKey is QWKGORNBNKAZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11BrN2/c2*19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16/h2*1-11H.
What are the key properties of 2-(4-bromophenyl)-1,10-phenanthroline?
2-(4-bromophenyl)-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-(4-bromophenyl)-1,10-phenanthroline is sourced from PubChem (CID 160537986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).