2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid

C34H44BBrN2O2 — CID 158538050

IUPAC2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1ccncc1.Cc1cc(C(C)(C)C)cc(C)c1Br.OB(O)c1ccncc1
InChIInChI=1S/C17H21N.C12H17Br.C5H6BNO2/c1-12-10-15(17(3,4)5)11-13(2)16(12)14-6-8-18-9-7-14;1-8-6-10(12(3,4)5)7-9(2)11(8)13;8-6(9)5-1-3-7-4-2-5/h6-11H,1-5H3;6-7H,1-5H3;1-4,8-9H
InChIKeyHOEKCELPOBUJJZ-UHFFFAOYSA-N
MW603.45 g/mol
LogP7.79
Rot. Bonds2

About 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid

2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid (PubChem CID 158538050) has the molecular formula C34H44BBrN2O2 and a molecular weight of 603.45 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid
PubChem CID158538050
Molecular FormulaC34H44BBrN2O2
Molecular Weight603.45 g/mol
Exact Mass602.27
IUPAC Name2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1ccncc1.Cc1cc(C(C)(C)C)cc(C)c1Br.OB(O)c1ccncc1
InChIInChI=1S/C17H21N.C12H17Br.C5H6BNO2/c1-12-10-15(17(3,4)5)11-13(2)16(12)14-6-8-18-9-7-14;1-8-6-10(12(3,4)5)7-9(2)11(8)13;8-6(9)5-1-3-7-4-2-5/h6-11H,1-5H3;6-7H,1-5H3;1-4,8-9H
InChIKeyHOEKCELPOBUJJZ-UHFFFAOYSA-N
XLogP7.79
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.45
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
1-Bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
CID 157185677
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;3-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-3-ylboronic acid
CID 162191813
N-[3-(4-bromophenyl)-3-(2-fluoro-5-methyl-4-pyridinyl)-3-(2-methylphenyl)propylidene]hydroxylamine
CID 173006085
4-[2,4-Bis(4-bromophenyl)-3-pyridin-4-ylcyclobutyl]pyridine
CID 139043183
(4-Bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate
CID 139147533
bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride
CID 126456781
4-[[2-Bromo-9-(pyridin-4-ylmethyl)fluoren-9-yl]methyl]pyridine
CID 15296108
4-(7-bromo-9,9-didecyl-9H-2-fluorenyl)pyridine
CID 19078316
2-[2-Bromo-5-(4-bromo-3-pyridin-2-ylphenyl)phenyl]pyridine
CID 21015495

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid?
The IUPAC name of 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid (CID 158538050) is 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid.
What is the SMILES notation for 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid?
The canonical SMILES for 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid is Cc1cc(C(C)(C)C)cc(C)c1-c1ccncc1.Cc1cc(C(C)(C)C)cc(C)c1Br.OB(O)c1ccncc1.
What is the InChIKey of 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid?
The InChIKey is HOEKCELPOBUJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N.C12H17Br.C5H6BNO2/c1-12-10-15(17(3,4)5)11-13(2)16(12)14-6-8-18-9-7-14;1-8-6-10(12(3,4)5)7-9(2)11(8)13;8-6(9)5-1-3-7-4-2-5/h6-11H,1-5H3;6-7H,1-5H3;1-4,8-9H.
What are the key properties of 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid?
2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid has a molecular weight of 603.45 g/mol, XLogP of 7.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid is sourced from PubChem (CID 158538050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).