2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C54H52B2N6O4 — CID 139188218

IUPAC2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)OC1(C)C
InChIInChI=1S/2C27H26BN3O2/c2*1-26(2)27(3,4)33-28(32-26)21-13-11-19(12-14-21)20-17-24(22-9-5-7-15-29-22)31-25(18-20)23-10-6-8-16-30-23/h2*5-18H,1-4H3
InChIKeyNFMBGEMDSWRMNE-UHFFFAOYSA-N
MW870.67 g/mol
LogP10.34
Rot. Bonds8

About 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 139188218) has the molecular formula C54H52B2N6O4 and a molecular weight of 870.67 g/mol. Its IUPAC name is 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID139188218
Molecular FormulaC54H52B2N6O4
Molecular Weight870.67 g/mol
Exact Mass870.42
IUPAC Name2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)OC1(C)C
InChIInChI=1S/2C27H26BN3O2/c2*1-26(2)27(3,4)33-28(32-26)21-13-11-19(12-14-21)20-17-24(22-9-5-7-15-29-22)31-25(18-20)23-10-6-8-16-30-23/h2*5-18H,1-4H3
InChIKeyNFMBGEMDSWRMNE-UHFFFAOYSA-N
XLogP10.34
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.67
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 139188218) is 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)OC1(C)C.
What is the InChIKey of 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is NFMBGEMDSWRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26BN3O2/c2*1-26(2)27(3,4)33-28(32-26)21-13-11-19(12-14-21)20-17-24(22-9-5-7-15-29-22)31-25(18-20)23-10-6-8-16-30-23/h2*5-18H,1-4H3.
What are the key properties of 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 870.67 g/mol, XLogP of 10.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 139188218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).