[2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid

C34H28B2N2O4+2 — CID 102496365

IUPAC[2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid
SMILESOB(O)c1c[n+](Cc2c3ccccc3c(C[n+]3cc(B(O)O)c4ccccc4c3)c3ccccc23)cc2ccccc12
InChIInChI=1S/C34H28B2N2O4/c39-35(40)33-21-37(17-23-9-1-3-11-25(23)33)19-31-27-13-5-7-15-29(27)32(30-16-8-6-14-28(30)31)20-38-18-24-10-2-4-12-26(24)34(22-38)36(41)42/h1-18,21-22,39-42H,19-20H2/q+2
InChIKeyUBLUQRPKHQJSNL-UHFFFAOYSA-N
MW550.23 g/mol
LogP2.33
Rot. Bonds6

About [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid

[2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid (PubChem CID 102496365) has the molecular formula C34H28B2N2O4+2 and a molecular weight of 550.23 g/mol. Its IUPAC name is [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid.

Molecular Properties

Compound Name[2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid
PubChem CID102496365
Molecular FormulaC34H28B2N2O4+2
Molecular Weight550.23 g/mol
Exact Mass550.22
IUPAC Name[2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid
SMILESOB(O)c1c[n+](Cc2c3ccccc3c(C[n+]3cc(B(O)O)c4ccccc4c3)c3ccccc23)cc2ccccc12
InChIInChI=1S/C34H28B2N2O4/c39-35(40)33-21-37(17-23-9-1-3-11-25(23)33)19-31-27-13-5-7-15-29(27)32(30-16-8-6-14-28(30)31)20-38-18-24-10-2-4-12-26(24)34(22-38)36(41)42/h1-18,21-22,39-42H,19-20H2/q+2
InChIKeyUBLUQRPKHQJSNL-UHFFFAOYSA-N
XLogP2.33
TPSA88.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.23
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

naphthalen-1-ylboronic acid;phenylboronic acid
CID 68865440
phenanthren-9-ylboronic acid
CID 158011086
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
2-benzylisoquinolin-2-ium-4-thiol
CID 139739342
2-borononaphthalene-1-carboxylic acid
CID 67024077
1-(anthracen-9-ylmethyl)pyridin-1-ium iodide
CID 11795076
[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid
CID 175216428
(3-fluoro-2-naphthalen-1-ylphenyl)boronic acid
CID 141134656
(1-phenylmethoxynaphthalen-2-yl)boronic acid
CID 10755032
[2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 52931985
2-benzylisoquinolin-2-ium-4-ol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740359
methyl-naphthalen-1-yl-phenylborane
CID 20646116

Frequently Asked Questions

What is the IUPAC name of [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid?
The IUPAC name of [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid (CID 102496365) is [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid.
What is the SMILES notation for [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid?
The canonical SMILES for [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid is OB(O)c1c[n+](Cc2c3ccccc3c(C[n+]3cc(B(O)O)c4ccccc4c3)c3ccccc23)cc2ccccc12.
What is the InChIKey of [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid?
The InChIKey is UBLUQRPKHQJSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28B2N2O4/c39-35(40)33-21-37(17-23-9-1-3-11-25(23)33)19-31-27-13-5-7-15-29(27)32(30-16-8-6-14-28(30)31)20-38-18-24-10-2-4-12-26(24)34(22-38)36(41)42/h1-18,21-22,39-42H,19-20H2/q+2.
What are the key properties of [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid?
[2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid has a molecular weight of 550.23 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[10-[(4-boronoisoquinolin-2-ium-2-yl)methyl]anthracen-9-yl]methyl]isoquinolin-2-ium-4-yl]boronic acid is sourced from PubChem (CID 102496365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).