[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

C53H52B4Br2N4O8+2 — CID 157293667

IUPAC[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
SMILESC.OB(O)c1cccc(CBr)c1.OB(O)c1cccc(C[n+]2cccc3c4ccc[n+](Cc5cccc(B(O)O)c5)c4ccc32)c1.OB(O)c1cccc(C[n+]2cccc3c4cccnc4ccc32)c1.[Br-]
InChIInChI=1S/C26H24B2N2O4.C19H16BN2O2.C7H8BBrO2.CH4.BrH/c31-27(32)21-7-1-5-19(15-21)17-29-13-3-9-23-24-10-4-14-30(26(24)12-11-25(23)29)18-20-6-2-8-22(16-20)28(33)34;23-20(24)15-5-1-4-14(12-15)13-22-11-3-7-17-16-6-2-10-21-18(16)8-9-19(17)22;9-5-6-2-1-3-7(4-6)8(10)11;;/h1-16,31-34H,17-18H2;1-12,23-24H,13H2;1-4,10-11H,5H2;1H4;1H/q+2;+1;;;/p-1
InChIKeyLJYJQFYIVFXVSH-UHFFFAOYSA-M
MW1076.07 g/mol
LogP-0.67
Rot. Bonds11

About [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

[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 (PubChem CID 157293667) has the molecular formula C53H52B4Br2N4O8+2 and a molecular weight of 1076.07 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157293667
Molecular FormulaC53H52B4Br2N4O8+2
Molecular Weight1076.07 g/mol
Exact Mass1074.25
IUPAC Name[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
SMILESC.OB(O)c1cccc(CBr)c1.OB(O)c1cccc(C[n+]2cccc3c4ccc[n+](Cc5cccc(B(O)O)c5)c4ccc32)c1.OB(O)c1cccc(C[n+]2cccc3c4cccnc4ccc32)c1.[Br-]
InChIInChI=1S/C26H24B2N2O4.C19H16BN2O2.C7H8BBrO2.CH4.BrH/c31-27(32)21-7-1-5-19(15-21)17-29-13-3-9-23-24-10-4-14-30(26(24)12-11-25(23)29)18-20-6-2-8-22(16-20)28(33)34;23-20(24)15-5-1-4-14(12-15)13-22-11-3-7-17-16-6-2-10-21-18(16)8-9-19(17)22;9-5-6-2-1-3-7(4-6)8(10)11;;/h1-16,31-34H,17-18H2;1-12,23-24H,13H2;1-4,10-11H,5H2;1H4;1H/q+2;+1;;;/p-1
InChIKeyLJYJQFYIVFXVSH-UHFFFAOYSA-M
XLogP-0.67
TPSA186.37 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.07
LogP ≤ 5-0.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

methanol;methoxy-[2-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]borinic acid;bromide
CID 139066434
1-(2-bromoethyl)-1,7-phenanthrolin-1-ium
CID 102246001
[3-(quinolin-4-ylmethoxy)phenyl]boronic acid
CID 79231473
bromomethylbenzene;quinoline
CID 23497775
[3-(2-hydroxyethyl)phenyl]boronic acid
CID 21091620
1,7-phenanthrolin-9-ylboronic acid
CID 175292482
2-(bromomethyl)-1,7-phenanthroline
CID 67733291
2-[3-(bromomethyl)phenyl]pyridine-3-carbaldehyde
CID 82378817
benzo[f]quinoline;iodomethane
CID 21121996
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
CID 81270236
ethane;ethylbenzene;6-ethylquinoline
CID 143817758
6-(2-bromoethyl)quinoline
CID 68811984

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.OB(O)c1cccc(CBr)c1.OB(O)c1cccc(C[n+]2cccc3c4ccc[n+](Cc5cccc(B(O)O)c5)c4ccc32)c1.OB(O)c1cccc(C[n+]2cccc3c4cccnc4ccc32)c1.[Br-].
What is the InChIKey of [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?
The InChIKey is LJYJQFYIVFXVSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24B2N2O4.C19H16BN2O2.C7H8BBrO2.CH4.BrH/c31-27(32)21-7-1-5-19(15-21)17-29-13-3-9-23-24-10-4-14-30(26(24)12-11-25(23)29)18-20-6-2-8-22(16-20)28(33)34;23-20(24)15-5-1-4-14(12-15)13-22-11-3-7-17-16-6-2-10-21-18(16)8-9-19(17)22;9-5-6-2-1-3-7(4-6)8(10)11;;/h1-16,31-34H,17-18H2;1-12,23-24H,13H2;1-4,10-11H,5H2;1H4;1H/q+2;+1;;;/p-1.
What are the key properties of [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?
[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 has a molecular weight of 1076.07 g/mol, XLogP of -0.67, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157293667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).