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

C40H42B2N2O4 — CID 67990665

IUPAC2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(-c4ccccn4)cc3)cc2-c2ccc(-c3ccccn3)cc2)OC1(C)C
InChIInChI=1S/C40H42B2N2O4/c1-37(2)38(3,4)46-41(45-37)33-26-34(42-47-39(5,6)40(7,8)48-42)32(28-17-21-30(22-18-28)36-14-10-12-24-44-36)25-31(33)27-15-19-29(20-16-27)35-13-9-11-23-43-35/h9-26H,1-8H3
InChIKeyOAGUTJLTAGGKDU-UHFFFAOYSA-N
MW636.41 g/mol
LogP7.74
Rot. Bonds6

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

2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 67990665) has the molecular formula C40H42B2N2O4 and a molecular weight of 636.41 g/mol. Its IUPAC name is 2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID67990665
Molecular FormulaC40H42B2N2O4
Molecular Weight636.41 g/mol
Exact Mass636.33
IUPAC Name2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(-c4ccccn4)cc3)cc2-c2ccc(-c3ccccn3)cc2)OC1(C)C
InChIInChI=1S/C40H42B2N2O4/c1-37(2)38(3,4)46-41(45-37)33-26-34(42-47-39(5,6)40(7,8)48-42)32(28-17-21-30(22-18-28)36-14-10-12-24-44-36)25-31(33)27-15-19-29(20-16-27)35-13-9-11-23-43-35/h9-26H,1-8H3
InChIKeyOAGUTJLTAGGKDU-UHFFFAOYSA-N
XLogP7.74
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.41
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 67990665) is 2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(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-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is OAGUTJLTAGGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42B2N2O4/c1-37(2)38(3,4)46-41(45-37)33-26-34(42-47-39(5,6)40(7,8)48-42)32(28-17-21-30(22-18-28)36-14-10-12-24-44-36)25-31(33)27-15-19-29(20-16-27)35-13-9-11-23-43-35/h9-26H,1-8H3.
What are the key properties of 2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 636.41 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-pyridin-2-ylphenyl)-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 67990665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).