2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C41H56B3BrN2O6 — CID 158090510

IUPAC2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2ccccn2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C
InChIInChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN.CH4/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h5-12H,1-4H3;1-8H3;1-8H;1H4
InChIKeyFOASRWDDNZGFAI-UHFFFAOYSA-N
MW785.25 g/mol
LogP9.44
Rot. Bonds4

About 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158090510) has the molecular formula C41H56B3BrN2O6 and a molecular weight of 785.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 Name2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158090510
Molecular FormulaC41H56B3BrN2O6
Molecular Weight785.25 g/mol
Exact Mass784.36
IUPAC Name2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2ccccn2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C
InChIInChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN.CH4/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h5-12H,1-4H3;1-8H3;1-8H;1H4
InChIKeyFOASRWDDNZGFAI-UHFFFAOYSA-N
XLogP9.44
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.25
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158125406
5-Bromo-2-methyl-3-(trifluoromethyl)pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160726421
5-Bromo-2-methyl-3-(trifluoromethyl)pyridine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160894963
2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine
CID 165055186
3-(4-bromophenyl)-N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-amine
CID 166447170
2-(4-Bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 167529988
difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
CID 177385762
difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
CID 177457065
Iridium(3+);2-phenylpyridine;bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine)
CID 59800871
2-(3-Bromophenyl)-5-methylpyridine;2-[3-(3-ethylphenyl)phenyl]-5-methylpyridine
CID 67424258
2-[4-[2-(4,4-Dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 67990661

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158090510) is 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-c2ccccn2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.
What is the InChIKey of 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 FOASRWDDNZGFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN.CH4/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h5-12H,1-4H3;1-8H3;1-8H;1H4.
What are the key properties of 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 785.25 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)pyridine;methane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 158090510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).