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

C40H37BN2O2 — CID 91097207

IUPAC3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4cccc(C5=CCC=NC5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C40H37BN2O2/c1-39(2)40(3,4)45-41(44-39)38-17-7-14-32(25-38)37-23-35(30-12-5-10-28(20-30)33-15-8-18-42-26-33)22-36(24-37)31-13-6-11-29(21-31)34-16-9-19-43-27-34/h5-8,10-26H,9,27H2,1-4H3
InChIKeyVIYHMKWJBYXCOA-UHFFFAOYSA-N
MW588.56 g/mol
LogP8.91
Rot. Bonds6

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

3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine (PubChem CID 91097207) has the molecular formula C40H37BN2O2 and a molecular weight of 588.56 g/mol. Its IUPAC name is 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
PubChem CID91097207
Molecular FormulaC40H37BN2O2
Molecular Weight588.56 g/mol
Exact Mass588.29
IUPAC Name3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4cccc(C5=CCC=NC5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)OC1(C)C
InChIInChI=1S/C40H37BN2O2/c1-39(2)40(3,4)45-41(44-39)38-17-7-14-32(25-38)37-23-35(30-12-5-10-28(20-30)33-15-8-18-42-26-33)22-36(24-37)31-13-6-11-29(21-31)34-16-9-19-43-27-34/h5-8,10-26H,9,27H2,1-4H3
InChIKeyVIYHMKWJBYXCOA-UHFFFAOYSA-N
XLogP8.91
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine with MolForge

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Related Compounds

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
4,4',4''-Tris[(3-methylphenyl)phenylamino]triphenylamine
CID 51358305
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
3-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 52915461
1-{[(Dimethylamino)carbonyl]oxy}-3-ethylpyridinium
CID 3237385
2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 57668831
4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 58526497
5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 79662280

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine (CID 91097207) is 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine is CC1(C)OB(c2cccc(-c3cc(-c4cccc(C5=CCC=NC5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
The InChIKey is VIYHMKWJBYXCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37BN2O2/c1-39(2)40(3,4)45-41(44-39)38-17-7-14-32(25-38)37-23-35(30-12-5-10-28(20-30)33-15-8-18-42-26-33)22-36(24-37)31-13-6-11-29(21-31)34-16-9-19-43-27-34/h5-8,10-26H,9,27H2,1-4H3.
What are the key properties of 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine has a molecular weight of 588.56 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(2,5-dihydropyridin-3-yl)phenyl]-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 91097207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).