5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C27H26BN3O2 — CID 90224391

IUPAC5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)cn2)OC1(C)C
InChIInChI=1S/C27H26BN3O2/c1-26(2)27(3,4)33-28(32-26)25-6-5-21(18-31-25)24-16-22(19-7-11-29-12-8-19)15-23(17-24)20-9-13-30-14-10-20/h5-18H,1-4H3
InChIKeyLVNWRPBBQSYUQU-UHFFFAOYSA-N
MW435.34 g/mol
LogP5.17
Rot. Bonds4

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

5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 90224391) has the molecular formula C27H26BN3O2 and a molecular weight of 435.34 g/mol. Its IUPAC name is 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID90224391
Molecular FormulaC27H26BN3O2
Molecular Weight435.34 g/mol
Exact Mass435.21
IUPAC Name5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)cn2)OC1(C)C
InChIInChI=1S/C27H26BN3O2/c1-26(2)27(3,4)33-28(32-26)25-6-5-21(18-31-25)24-16-22(19-7-11-29-12-8-19)15-23(17-24)20-9-13-30-14-10-20/h5-18H,1-4H3
InChIKeyLVNWRPBBQSYUQU-UHFFFAOYSA-N
XLogP5.17
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 90224391) is 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)cn2)OC1(C)C.
What is the InChIKey of 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LVNWRPBBQSYUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BN3O2/c1-26(2)27(3,4)33-28(32-26)25-6-5-21(18-31-25)24-16-22(19-7-11-29-12-8-19)15-23(17-24)20-9-13-30-14-10-20/h5-18H,1-4H3.
What are the key properties of 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 435.34 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dipyridin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 90224391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).