2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid

C52H55BBrN5O3 — CID 161043627

IUPAC2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
SMILESCc1cccc(-c2c(C)ccc[n+]2[O-])c1.Cc1cccc(-c2nc(N)ccc2C)c1.Cc1cccc(-c2ncccc2C)c1.Cc1cccc(B(O)O)c1.Cc1cccnc1Br
InChIInChI=1S/C13H14N2.C13H13NO.C13H13N.C7H9BO2.C6H6BrN/c1-9-4-3-5-11(8-9)13-10(2)6-7-12(14)15-13;1-10-5-3-7-12(9-10)13-11(2)6-4-8-14(13)15;1-10-5-3-7-12(9-10)13-11(2)6-4-8-14-13;1-6-3-2-4-7(5-6)8(9)10;1-5-3-2-4-8-6(5)7/h3-8H,1-2H3,(H2,14,15);3-9H,1-2H3;3-9H,1-2H3;2-5,9-10H,1H3;2-4H,1H3
InChIKeyUBFAQWKWTFRJQR-UHFFFAOYSA-N
MW888.76 g/mol
LogP10.74
Rot. Bonds4

About 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid

2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid (PubChem CID 161043627) has the molecular formula C52H55BBrN5O3 and a molecular weight of 888.76 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid.

Molecular Properties

Compound Name2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
PubChem CID161043627
Molecular FormulaC52H55BBrN5O3
Molecular Weight888.76 g/mol
Exact Mass887.36
IUPAC Name2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
SMILESCc1cccc(-c2c(C)ccc[n+]2[O-])c1.Cc1cccc(-c2nc(N)ccc2C)c1.Cc1cccc(-c2ncccc2C)c1.Cc1cccc(B(O)O)c1.Cc1cccnc1Br
InChIInChI=1S/C13H14N2.C13H13NO.C13H13N.C7H9BO2.C6H6BrN/c1-9-4-3-5-11(8-9)13-10(2)6-7-12(14)15-13;1-10-5-3-7-12(9-10)13-11(2)6-4-8-14(13)15;1-10-5-3-7-12(9-10)13-11(2)6-4-8-14-13;1-6-3-2-4-7(5-6)8(9)10;1-5-3-2-4-8-6(5)7/h3-8H,1-2H3,(H2,14,15);3-9H,1-2H3;3-9H,1-2H3;2-5,9-10H,1H3;2-4H,1H3
InChIKeyUBFAQWKWTFRJQR-UHFFFAOYSA-N
XLogP10.74
TPSA132.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.76
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-Bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 160925868
6-Bromopyridin-2-amine;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 161856492
6-[1-(6-Bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridin-2-amine
CID 57794990
6-anthracen-9-yl-N-pyridin-2-ylpyridin-2-amine;2-anthracen-9-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-bromo-N-pyridin-2-ylpyridin-2-amine
CID 157075720
2-Bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
CID 157182020
(6-amino-3-pyridinyl)boronic acid;[6-(benzhydrylideneamino)-3-pyridinyl]boronic acid;5-bromopyridin-2-amine;N-(5-bromo-2-pyridinyl)-1,1-diphenylmethanimine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157189322
(6-Amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine
CID 157322591
2-(6-bromo-2-pyridinyl)-3H-indole;ethane;6-(3H-indol-2-yl)-N-pyridin-2-ylpyridin-2-amine;methane;pyridin-2-amine
CID 157399503
2-Bromo-3-methylpyridine;1-hydroxy-3-methyl-2-(3-methylphenyl)pyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
CID 157806613
(6-Amino-3-pyridinyl)boronic acid;1-bromo-3-phenylbenzene;5-(3-phenylphenyl)pyridin-2-amine
CID 157886860
aniline;2-bromo-6-phenylpyridine;N,6-diphenyl-N-(6-phenyl-2-pyridinyl)pyridin-2-amine;2-phenylpyridine
CID 158048630
2-Bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
CID 158271684

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
The IUPAC name of 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid (CID 161043627) is 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid.
What is the SMILES notation for 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
The canonical SMILES for 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid is Cc1cccc(-c2c(C)ccc[n+]2[O-])c1.Cc1cccc(-c2nc(N)ccc2C)c1.Cc1cccc(-c2ncccc2C)c1.Cc1cccc(B(O)O)c1.Cc1cccnc1Br.
What is the InChIKey of 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
The InChIKey is UBFAQWKWTFRJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C13H13NO.C13H13N.C7H9BO2.C6H6BrN/c1-9-4-3-5-11(8-9)13-10(2)6-7-12(14)15-13;1-10-5-3-7-12(9-10)13-11(2)6-4-8-14(13)15;1-10-5-3-7-12(9-10)13-11(2)6-4-8-14-13;1-6-3-2-4-7(5-6)8(9)10;1-5-3-2-4-8-6(5)7/h3-8H,1-2H3,(H2,14,15);3-9H,1-2H3;3-9H,1-2H3;2-5,9-10H,1H3;2-4H,1H3.
What are the key properties of 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid has a molecular weight of 888.76 g/mol, XLogP of 10.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid is sourced from PubChem (CID 161043627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).