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

C27H33B2N3O4 — CID 100962747

IUPAC2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3cccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)n3)nc2)OC1(C)C
InChIInChI=1S/C27H33B2N3O4/c1-24(2)25(3,4)34-28(33-24)18-12-14-20(30-16-18)22-10-9-11-23(32-22)21-15-13-19(17-31-21)29-35-26(5,6)27(7,8)36-29/h9-17H,1-8H3
InChIKeyRHKKOFDKQQONGU-UHFFFAOYSA-N
MW485.20 g/mol
LogP3.80
Rot. Bonds4

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

2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (PubChem CID 100962747) has the molecular formula C27H33B2N3O4 and a molecular weight of 485.20 g/mol. Its IUPAC name is 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
PubChem CID100962747
Molecular FormulaC27H33B2N3O4
Molecular Weight485.20 g/mol
Exact Mass485.27
IUPAC Name2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3cccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)n3)nc2)OC1(C)C
InChIInChI=1S/C27H33B2N3O4/c1-24(2)25(3,4)34-28(33-24)18-12-14-20(30-16-18)22-10-9-11-23(32-22)21-15-13-19(17-31-21)29-35-26(5,6)27(7,8)36-29/h9-17H,1-8H3
InChIKeyRHKKOFDKQQONGU-UHFFFAOYSA-N
XLogP3.80
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The IUPAC name of 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (CID 100962747) is 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The canonical SMILES for 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is CC1(C)OB(c2ccc(-c3cccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)n3)nc2)OC1(C)C.
What is the InChIKey of 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The InChIKey is RHKKOFDKQQONGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33B2N3O4/c1-24(2)25(3,4)34-28(33-24)18-12-14-20(30-16-18)22-10-9-11-23(32-22)21-15-13-19(17-31-21)29-35-26(5,6)27(7,8)36-29/h9-17H,1-8H3.
What are the key properties of 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine has a molecular weight of 485.20 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 100962747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).