2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine

C44H37BN4O2 — CID 140816085

IUPAC2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccccn4)c(-c4ccccn4)c3)cc(-c3ccc(-c4ccccn4)c(-c4ccccn4)c3)c2)OC1(C)C
InChIInChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)34-26-32(30-17-19-35(39-13-5-9-21-46-39)37(28-30)41-15-7-11-23-48-41)25-33(27-34)31-18-20-36(40-14-6-10-22-47-40)38(29-31)42-16-8-12-24-49-42/h5-29H,1-4H3
InChIKeyJILIENITGYXABE-UHFFFAOYSA-N
MW664.62 g/mol
LogP9.57
Rot. Bonds7

About 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine

2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine (PubChem CID 140816085) has the molecular formula C44H37BN4O2 and a molecular weight of 664.62 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine.

Molecular Properties

Compound Name2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine
PubChem CID140816085
Molecular FormulaC44H37BN4O2
Molecular Weight664.62 g/mol
Exact Mass664.30
IUPAC Name2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccccn4)c(-c4ccccn4)c3)cc(-c3ccc(-c4ccccn4)c(-c4ccccn4)c3)c2)OC1(C)C
InChIInChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)34-26-32(30-17-19-35(39-13-5-9-21-46-39)37(28-30)41-15-7-11-23-48-41)25-33(27-34)31-18-20-36(40-14-6-10-22-47-40)38(29-31)42-16-8-12-24-49-42/h5-29H,1-4H3
InChIKeyJILIENITGYXABE-UHFFFAOYSA-N
XLogP9.57
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine?
The IUPAC name of 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine (CID 140816085) is 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine.
What is the SMILES notation for 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine?
The canonical SMILES for 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine is CC1(C)OB(c2cc(-c3ccc(-c4ccccn4)c(-c4ccccn4)c3)cc(-c3ccc(-c4ccccn4)c(-c4ccccn4)c3)c2)OC1(C)C.
What is the InChIKey of 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine?
The InChIKey is JILIENITGYXABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)34-26-32(30-17-19-35(39-13-5-9-21-46-39)37(28-30)41-15-7-11-23-48-41)25-33(27-34)31-18-20-36(40-14-6-10-22-47-40)38(29-31)42-16-8-12-24-49-42/h5-29H,1-4H3.
What are the key properties of 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine?
2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine has a molecular weight of 664.62 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine is sourced from PubChem (CID 140816085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).