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

C28H27BN2O2 — CID 59638590

IUPAC3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C28H27BN2O2/c1-27(2)28(3,4)33-29(32-27)26-11-5-8-20(17-26)23-14-24(21-9-6-12-30-18-21)16-25(15-23)22-10-7-13-31-19-22/h5-19H,1-4H3
InChIKeyDFRIHRZRSCGPNO-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.78
Rot. Bonds4

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

3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 59638590) has the molecular formula C28H27BN2O2 and a molecular weight of 434.35 g/mol. Its IUPAC name is 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID59638590
Molecular FormulaC28H27BN2O2
Molecular Weight434.35 g/mol
Exact Mass434.22
IUPAC Name3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c2)OC1(C)C
InChIInChI=1S/C28H27BN2O2/c1-27(2)28(3,4)33-29(32-27)26-11-5-8-20(17-26)23-14-24(21-9-6-12-30-18-21)16-25(15-23)22-10-7-13-31-19-22/h5-19H,1-4H3
InChIKeyDFRIHRZRSCGPNO-UHFFFAOYSA-N
XLogP5.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.78
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-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 59638590) is 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is DFRIHRZRSCGPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BN2O2/c1-27(2)28(3,4)33-29(32-27)26-11-5-8-20(17-26)23-14-24(21-9-6-12-30-18-21)16-25(15-23)22-10-7-13-31-19-22/h5-19H,1-4H3.
What are the key properties of 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 434.35 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 59638590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).