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

C40H35BN2O2 — CID 140815452

IUPAC2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4ccccn4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccn3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)31-21-15-20-30(26-31)32-27-33(34-22-11-13-24-42-34)36(28-16-7-5-8-17-28)37(29-18-9-6-10-19-29)38(32)35-23-12-14-25-43-35/h5-27H,1-4H3
InChIKeyMAGNWROVQLZRMJ-UHFFFAOYSA-N
MW586.54 g/mol
LogP9.11
Rot. Bonds6

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

2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 140815452) has the molecular formula C40H35BN2O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID140815452
Molecular FormulaC40H35BN2O2
Molecular Weight586.54 g/mol
Exact Mass586.28
IUPAC Name2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4ccccn4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccn3)c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)31-21-15-20-30(26-31)32-27-33(34-22-11-13-24-42-34)36(28-16-7-5-8-17-28)37(29-18-9-6-10-19-29)38(32)35-23-12-14-25-43-35/h5-27H,1-4H3
InChIKeyMAGNWROVQLZRMJ-UHFFFAOYSA-N
XLogP9.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 140815452) is 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cccc(-c3cc(-c4ccccn4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccn3)c2)OC1(C)C.
What is the InChIKey of 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is MAGNWROVQLZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)31-21-15-20-30(26-31)32-27-33(34-22-11-13-24-42-34)36(28-16-7-5-8-17-28)37(29-18-9-6-10-19-29)38(32)35-23-12-14-25-43-35/h5-27H,1-4H3.
What are the key properties of 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 586.54 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-diphenyl-4-pyridin-2-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 140815452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).