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

C34H31BN2O2 — CID 52915709

IUPAC3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)32-20-30(26-11-5-9-24(17-26)28-13-7-15-36-22-28)19-31(21-32)27-12-6-10-25(18-27)29-14-8-16-37-23-29/h5-23H,1-4H3
InChIKeyCDXZCHZCNVNUQM-UHFFFAOYSA-N
MW510.45 g/mol
LogP7.44
Rot. Bonds5

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

3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 52915709) has the molecular formula C34H31BN2O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID52915709
Molecular FormulaC34H31BN2O2
Molecular Weight510.45 g/mol
Exact Mass510.25
IUPAC Name3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)32-20-30(26-11-5-9-24(17-26)28-13-7-15-36-22-28)19-31(21-32)27-12-6-10-25(18-27)29-14-8-16-37-23-29/h5-23H,1-4H3
InChIKeyCDXZCHZCNVNUQM-UHFFFAOYSA-N
XLogP7.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 52915709) is 3-[3-[3-(3-pyridin-3-ylphenyl)-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-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is CDXZCHZCNVNUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)32-20-30(26-11-5-9-24(17-26)28-13-7-15-36-22-28)19-31(21-32)27-12-6-10-25(18-27)29-14-8-16-37-23-29/h5-23H,1-4H3.
What are the key properties of 3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 510.45 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 52915709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).