(4-bromophenyl)boronic acid;4,7-phenanthroline

C18H14BBrN2O2 — CID 139147530

IUPAC(4-bromophenyl)boronic acid;4,7-phenanthroline
SMILESOB(O)c1ccc(Br)cc1.c1cnc2ccc3ncccc3c2c1
InChIInChI=1S/C12H8N2.C6H6BBrO2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1;8-6-3-1-5(2-4-6)7(9)10/h1-8H;1-4,9-10H
InChIKeyBLLYPLZLINPNDN-UHFFFAOYSA-N
MW381.04 g/mol
LogP2.91
Rot. Bonds1

About (4-bromophenyl)boronic acid;4,7-phenanthroline

(4-bromophenyl)boronic acid;4,7-phenanthroline (PubChem CID 139147530) has the molecular formula C18H14BBrN2O2 and a molecular weight of 381.04 g/mol. Its IUPAC name is (4-bromophenyl)boronic acid;4,7-phenanthroline.

Molecular Properties

Compound Name(4-bromophenyl)boronic acid;4,7-phenanthroline
PubChem CID139147530
Molecular FormulaC18H14BBrN2O2
Molecular Weight381.04 g/mol
Exact Mass380.03
IUPAC Name(4-bromophenyl)boronic acid;4,7-phenanthroline
SMILESOB(O)c1ccc(Br)cc1.c1cnc2ccc3ncccc3c2c1
InChIInChI=1S/C12H8N2.C6H6BBrO2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1;8-6-3-1-5(2-4-6)7(9)10/h1-8H;1-4,9-10H
InChIKeyBLLYPLZLINPNDN-UHFFFAOYSA-N
XLogP2.91
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.04
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-Phenanthroline
CID 67472
2-Isoquinolin-3-ylquinoline
CID 620696
6-Nitro-5-[2-(6-nitroquinolin-5-yl)ethyl]quinoline
CID 387119
3-Bromo-4-piperidinoquinoline
CID 817514
N-(4-bromobenzyl)-6-quinolinamine
CID 2230000
1-Benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
5-Bromo-2-(2-pyridin-2-ylethynyl)quinoline
CID 71563078
9-Phenyl-2,7-phenanthroline
CID 44444010
4-[(E)-2-quinolin-4-ylethenyl]quinoline
CID 5934461
Amino-4,7-phenanthroline
CID 44428597
2-Bromophenanthridine
CID 270481
4,10-Diazachrysene
CID 4526899

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)boronic acid;4,7-phenanthroline?
The IUPAC name of (4-bromophenyl)boronic acid;4,7-phenanthroline (CID 139147530) is (4-bromophenyl)boronic acid;4,7-phenanthroline.
What is the SMILES notation for (4-bromophenyl)boronic acid;4,7-phenanthroline?
The canonical SMILES for (4-bromophenyl)boronic acid;4,7-phenanthroline is OB(O)c1ccc(Br)cc1.c1cnc2ccc3ncccc3c2c1.
What is the InChIKey of (4-bromophenyl)boronic acid;4,7-phenanthroline?
The InChIKey is BLLYPLZLINPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6H6BBrO2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1;8-6-3-1-5(2-4-6)7(9)10/h1-8H;1-4,9-10H.
What are the key properties of (4-bromophenyl)boronic acid;4,7-phenanthroline?
(4-bromophenyl)boronic acid;4,7-phenanthroline has a molecular weight of 381.04 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)boronic acid;4,7-phenanthroline is sourced from PubChem (CID 139147530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).