5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C40H52B3BrN2O6 — CID 159971290

IUPAC5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN/c1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h5-12H,1-4H3;1-8H3;1-8H
InChIKeyOEOQBDCOJLEWDI-UHFFFAOYSA-N
MW769.20 g/mol
LogP8.81
Rot. Bonds4

About 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159971290) has the molecular formula C40H52B3BrN2O6 and a molecular weight of 769.20 g/mol. Its IUPAC name is 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159971290
Molecular FormulaC40H52B3BrN2O6
Molecular Weight769.20 g/mol
Exact Mass768.33
IUPAC Name5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN/c1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h5-12H,1-4H3;1-8H3;1-8H
InChIKeyOEOQBDCOJLEWDI-UHFFFAOYSA-N
XLogP8.81
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.20
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353452
2-pyridin-3-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182370
2-(4-tert-butylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140838563
4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140796908
2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838593
5-bromo-2-iodopyridine;N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline;2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;N-[4-(5-bromo-2-pyridinyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-phenylaniline;4-methyl-N-(4-methylphenyl)-N-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158759650
1-bromo-3-phenylbenzene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159802189
bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);methanol;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158354543
tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159357625
3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161440355
4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline
CID 140838872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159971290) is 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C.
What is the InChIKey of 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is OEOQBDCOJLEWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN/c1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h5-12H,1-4H3;1-8H3;1-8H.
What are the key properties of 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 769.20 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159971290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).