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

C35H32BNO2 — CID 69478158

IUPAC3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C35H32BNO2/c1-34(2)35(3,4)39-36(38-34)33-22-31(28-15-8-13-26(19-28)25-11-6-5-7-12-25)21-32(23-33)29-16-9-14-27(20-29)30-17-10-18-37-24-30/h5-24H,1-4H3
InChIKeyRNYAGELYROZIGO-UHFFFAOYSA-N
MW509.46 g/mol
LogP8.05
Rot. Bonds5

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

3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 69478158) has the molecular formula C35H32BNO2 and a molecular weight of 509.46 g/mol. Its IUPAC name is 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID69478158
Molecular FormulaC35H32BNO2
Molecular Weight509.46 g/mol
Exact Mass509.25
IUPAC Name3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C35H32BNO2/c1-34(2)35(3,4)39-36(38-34)33-22-31(28-15-8-13-26(19-28)25-11-6-5-7-12-25)21-32(23-33)29-16-9-14-27(20-29)30-17-10-18-37-24-30/h5-24H,1-4H3
InChIKeyRNYAGELYROZIGO-UHFFFAOYSA-N
XLogP8.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 69478158) is 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is RNYAGELYROZIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BNO2/c1-34(2)35(3,4)39-36(38-34)33-22-31(28-15-8-13-26(19-28)25-11-6-5-7-12-25)21-32(23-33)29-16-9-14-27(20-29)30-17-10-18-37-24-30/h5-24H,1-4H3.
What are the key properties of 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 509.46 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 69478158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).