2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine

C28H34B2N2O4 — CID 71114705

IUPAC2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cccc(-c4ccccn4)n3)c2)OC1(C)C
InChIInChI=1S/C28H34B2N2O4/c1-25(2)26(3,4)34-29(33-25)20-16-19(17-21(18-20)30-35-27(5,6)28(7,8)36-30)22-13-11-14-24(32-22)23-12-9-10-15-31-23/h9-18H,1-8H3
InChIKeyLLHLAUCHBSKPOT-UHFFFAOYSA-N
MW484.21 g/mol
LogP4.41
Rot. Bonds4

About 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine (PubChem CID 71114705) has the molecular formula C28H34B2N2O4 and a molecular weight of 484.21 g/mol. Its IUPAC name is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine
PubChem CID71114705
Molecular FormulaC28H34B2N2O4
Molecular Weight484.21 g/mol
Exact Mass484.27
IUPAC Name2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cccc(-c4ccccn4)n3)c2)OC1(C)C
InChIInChI=1S/C28H34B2N2O4/c1-25(2)26(3,4)34-29(33-25)20-16-19(17-21(18-20)30-35-27(5,6)28(7,8)36-30)22-13-11-14-24(32-22)23-12-9-10-15-31-23/h9-18H,1-8H3
InChIKeyLLHLAUCHBSKPOT-UHFFFAOYSA-N
XLogP4.41
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine?
The IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine (CID 71114705) is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cccc(-c4ccccn4)n3)c2)OC1(C)C.
What is the InChIKey of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine?
The InChIKey is LLHLAUCHBSKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34B2N2O4/c1-25(2)26(3,4)34-29(33-25)20-16-19(17-21(18-20)30-35-27(5,6)28(7,8)36-30)22-13-11-14-24(32-22)23-12-9-10-15-31-23/h9-18H,1-8H3.
What are the key properties of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine?
2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine has a molecular weight of 484.21 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-pyridin-2-ylpyridine is sourced from PubChem (CID 71114705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).