methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide

C21H22BBrN2O3 — CID 139066434

IUPACmethanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide
SMILESCO.COB(O)c1ccccc1C[n+]1cccc2c3cccnc3ccc21.[Br-]
InChIInChI=1S/C20H18BN2O2.CH4O.BrH/c1-25-21(24)18-9-3-2-6-15(18)14-23-13-5-8-17-16-7-4-12-22-19(16)10-11-20(17)23;1-2;/h2-13,24H,14H2,1H3;2H,1H3;1H/q+1;;/p-1
InChIKeyWXVAMYYUNZVAKP-UHFFFAOYSA-M
MW441.13 g/mol
LogP-1.33
Rot. Bonds4

About methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide

methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide (PubChem CID 139066434) has the molecular formula C21H22BBrN2O3 and a molecular weight of 441.13 g/mol. Its IUPAC name is methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide.

Molecular Properties

Compound Namemethanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide
PubChem CID139066434
Molecular FormulaC21H22BBrN2O3
Molecular Weight441.13 g/mol
Exact Mass440.09
IUPAC Namemethanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide
SMILESCO.COB(O)c1ccccc1C[n+]1cccc2c3cccnc3ccc21.[Br-]
InChIInChI=1S/C20H18BN2O2.CH4O.BrH/c1-25-21(24)18-9-3-2-6-15(18)14-23-13-5-8-17-16-7-4-12-22-19(16)10-11-20(17)23;1-2;/h2-13,24H,14H2,1H3;2H,1H3;1H/q+1;;/p-1
InChIKeyWXVAMYYUNZVAKP-UHFFFAOYSA-M
XLogP-1.33
TPSA66.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.13
LogP ≤ 5-1.33
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[7-[(3-boronophenyl)methyl]-4,7-phenanthroline-4,7-diium-4-yl]methyl]phenyl]boronic acid;[3-(bromomethyl)phenyl]boronic acid;methane;[3-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]boronic acid;bromide
CID 157293667
benzo[f]quinoline;iodomethane
CID 21121996
methyl benzo[f]quinoline-7-carboxylate
CID 141374435
ethane;5-ethylquinoline
CID 143401043
(2-methoxy-3-pyridinyl)-[4-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110090461
1-(2-bromoethyl)-1,7-phenanthrolin-1-ium
CID 102246001
methanol;1,7-phenanthroline
CID 174496893
(2-quinolin-5-ylphenyl)methanol
CID 172649381
methyl 5-fluoroquinoline-6-carboxylate
CID 118665149
[2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 52931985
6-(4-ethylpiperazin-1-yl)quinolin-5-amine
CID 43809494
6-(3-methoxypyrrolidin-1-yl)quinolin-5-amine
CID 103530385

Frequently Asked Questions

What is the IUPAC name of methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide?
The IUPAC name of methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide (CID 139066434) is methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide.
What is the SMILES notation for methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide?
The canonical SMILES for methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide is CO.COB(O)c1ccccc1C[n+]1cccc2c3cccnc3ccc21.[Br-].
What is the InChIKey of methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide?
The InChIKey is WXVAMYYUNZVAKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18BN2O2.CH4O.BrH/c1-25-21(24)18-9-3-2-6-15(18)14-23-13-5-8-17-16-7-4-12-22-19(16)10-11-20(17)23;1-2;/h2-13,24H,14H2,1H3;2H,1H3;1H/q+1;;/p-1.
What are the key properties of methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide?
methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide has a molecular weight of 441.13 g/mol, XLogP of -1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide is sourced from PubChem (CID 139066434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).