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

C39H38B2N2O4 — CID 67990661

IUPAC2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESC=C1OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(-c4ccccn4)cc3)cc2-c2ccc(-c3ccccn3)cc2)OC1(C)C
InChIInChI=1S/C39H38B2N2O4/c1-26-37(2,3)45-40(44-26)33-25-34(41-46-38(4,5)39(6,7)47-41)32(28-16-20-30(21-17-28)36-13-9-11-23-43-36)24-31(33)27-14-18-29(19-15-27)35-12-8-10-22-42-35/h8-25H,1H2,2-7H3
InChIKeyPQKULXAAROGKQA-UHFFFAOYSA-N
MW620.37 g/mol
LogP7.48
Rot. Bonds6

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

2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 67990661) has the molecular formula C39H38B2N2O4 and a molecular weight of 620.37 g/mol. Its IUPAC name is 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID67990661
Molecular FormulaC39H38B2N2O4
Molecular Weight620.37 g/mol
Exact Mass620.30
IUPAC Name2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESC=C1OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(-c4ccccn4)cc3)cc2-c2ccc(-c3ccccn3)cc2)OC1(C)C
InChIInChI=1S/C39H38B2N2O4/c1-26-37(2,3)45-40(44-26)33-25-34(41-46-38(4,5)39(6,7)47-41)32(28-16-20-30(21-17-28)36-13-9-11-23-43-36)24-31(33)27-14-18-29(19-15-27)35-12-8-10-22-42-35/h8-25H,1H2,2-7H3
InChIKeyPQKULXAAROGKQA-UHFFFAOYSA-N
XLogP7.48
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.37
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 67990661) is 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is C=C1OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(-c4ccccn4)cc3)cc2-c2ccc(-c3ccccn3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is PQKULXAAROGKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38B2N2O4/c1-26-37(2,3)45-40(44-26)33-25-34(41-46-38(4,5)39(6,7)47-41)32(28-16-20-30(21-17-28)36-13-9-11-23-43-36)24-31(33)27-14-18-29(19-15-27)35-12-8-10-22-42-35/h8-25H,1H2,2-7H3.
What are the key properties of 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 620.37 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4-pyridin-2-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 67990661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).