[2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium

C76H98B2N4O4 — CID 163488614

IUPAC[2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium
SMILESCC(C)(C)C[n+]1ccc(-c2ccc3ccccc3c2)cc1.CC(C)(C)C[n+]1cccc(-c2ccc3ccccc3c2)c1.CC(C)(C)c1cc[n+](Cc2ccccc2B(O)O)cc1.CC(C)(C)c1ccc[n+](Cc2ccccc2B(O)O)c1.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/2C20H22N.2C16H21BNO2.4CH3/c1-20(2,3)15-21-12-6-9-19(14-21)18-11-10-16-7-4-5-8-17(16)13-18;1-20(2,3)15-21-12-10-17(11-13-21)19-9-8-16-6-4-5-7-18(16)14-19;1-16(2,3)14-8-6-10-18(12-14)11-13-7-4-5-9-15(13)17(19)20;1-16(2,3)14-8-10-18(11-9-14)12-13-6-4-5-7-15(13)17(19)20;;;;/h2*4-14H,15H2,1-3H3;4-10,12,19-20H,11H2,1-3H3;4-11,19-20H,12H2,1-3H3;4*1H3/q4*+1;4*-1
InChIKeyPTNGTPJUBUYABJ-UHFFFAOYSA-N
MW1153.27 g/mol
LogP13.48
Rot. Bonds10

About [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium

[2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium (PubChem CID 163488614) has the molecular formula C76H98B2N4O4 and a molecular weight of 1153.27 g/mol. Its IUPAC name is [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium.

Molecular Properties

Compound Name[2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium
PubChem CID163488614
Molecular FormulaC76H98B2N4O4
Molecular Weight1153.27 g/mol
Exact Mass1152.78
IUPAC Name[2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium
SMILESCC(C)(C)C[n+]1ccc(-c2ccc3ccccc3c2)cc1.CC(C)(C)C[n+]1cccc(-c2ccc3ccccc3c2)c1.CC(C)(C)c1cc[n+](Cc2ccccc2B(O)O)cc1.CC(C)(C)c1ccc[n+](Cc2ccccc2B(O)O)c1.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/2C20H22N.2C16H21BNO2.4CH3/c1-20(2,3)15-21-12-6-9-19(14-21)18-11-10-16-7-4-5-8-17(16)13-18;1-20(2,3)15-21-12-10-17(11-13-21)19-9-8-16-6-4-5-7-18(16)14-19;1-16(2,3)14-8-6-10-18(12-14)11-13-7-4-5-9-15(13)17(19)20;1-16(2,3)14-8-10-18(11-9-14)12-13-6-4-5-7-15(13)17(19)20;;;;/h2*4-14H,15H2,1-3H3;4-10,12,19-20H,11H2,1-3H3;4-11,19-20H,12H2,1-3H3;4*1H3/q4*+1;4*-1
InChIKeyPTNGTPJUBUYABJ-UHFFFAOYSA-N
XLogP13.48
TPSA96.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.27
LogP ≤ 513.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 52931985
CID 159975547
CID 159975547
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
benzo[f]azulene
CID 13065869
anthracene;tris(1,1'-biphenyl);tert-butylbenzene;heptakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;toluene
CID 163831786
9-(3-tert-butylphenyl)-10-[8-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 144837312
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 59303580
anthracene;tris(1,1'-biphenyl);tert-butylbenzene;tris(2,2-dimethylbutane);tris(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;toluene
CID 165055273
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium?
The IUPAC name of [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium (CID 163488614) is [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium.
What is the SMILES notation for [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium?
The canonical SMILES for [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium is CC(C)(C)C[n+]1ccc(-c2ccc3ccccc3c2)cc1.CC(C)(C)C[n+]1cccc(-c2ccc3ccccc3c2)c1.CC(C)(C)c1cc[n+](Cc2ccccc2B(O)O)cc1.CC(C)(C)c1ccc[n+](Cc2ccccc2B(O)O)c1.[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium?
The InChIKey is PTNGTPJUBUYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22N.2C16H21BNO2.4CH3/c1-20(2,3)15-21-12-6-9-19(14-21)18-11-10-16-7-4-5-8-17(16)13-18;1-20(2,3)15-21-12-10-17(11-13-21)19-9-8-16-6-4-5-7-18(16)14-19;1-16(2,3)14-8-6-10-18(12-14)11-13-7-4-5-9-15(13)17(19)20;1-16(2,3)14-8-10-18(11-9-14)12-13-6-4-5-7-15(13)17(19)20;;;;/h2*4-14H,15H2,1-3H3;4-10,12,19-20H,11H2,1-3H3;4-11,19-20H,12H2,1-3H3;4*1H3/q4*+1;4*-1.
What are the key properties of [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium?
[2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium has a molecular weight of 1153.27 g/mol, XLogP of 13.48, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;[2-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;carbanide;1-(2,2-dimethylpropyl)-3-naphthalen-2-ylpyridin-1-ium;1-(2,2-dimethylpropyl)-4-naphthalen-2-ylpyridin-1-ium is sourced from PubChem (CID 163488614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).