2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine

C36H33BN6O2 — CID 145340547

IUPAC2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1(C)OB(c2cc(-c3nc4c(C5=CC=CCC5)cccn4n3)cc(-c3nc4c(-c5ccccc5)cccn4n3)c2)OC1(C)C
InChIInChI=1S/C36H33BN6O2/c1-35(2)36(3,4)45-37(44-35)28-22-26(31-38-33-29(17-11-19-42(33)40-31)24-13-7-5-8-14-24)21-27(23-28)32-39-34-30(18-12-20-43(34)41-32)25-15-9-6-10-16-25/h5-9,11-15,17-23H,10,16H2,1-4H3
InChIKeyBSIGOCOMAOVCQS-UHFFFAOYSA-N
MW592.51 g/mol
LogP6.81
Rot. Bonds5

About 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine

2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 145340547) has the molecular formula C36H33BN6O2 and a molecular weight of 592.51 g/mol. Its IUPAC name is 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID145340547
Molecular FormulaC36H33BN6O2
Molecular Weight592.51 g/mol
Exact Mass592.28
IUPAC Name2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1(C)OB(c2cc(-c3nc4c(C5=CC=CCC5)cccn4n3)cc(-c3nc4c(-c5ccccc5)cccn4n3)c2)OC1(C)C
InChIInChI=1S/C36H33BN6O2/c1-35(2)36(3,4)45-37(44-35)28-22-26(31-38-33-29(17-11-19-42(33)40-31)24-13-7-5-8-14-24)21-27(23-28)32-39-34-30(18-12-20-43(34)41-32)25-15-9-6-10-16-25/h5-9,11-15,17-23H,10,16H2,1-4H3
InChIKeyBSIGOCOMAOVCQS-UHFFFAOYSA-N
XLogP6.81
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Related Compounds

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CID 97447838
6-(3-Propan-2-ylphenyl)-3-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 132461255
3,5-Dimethyl-1,7-diphenyl-4-(2-pyridinyl)-1H,7H-pyrazolo[3,4-b:4',3'-e]pyridine
CID 11165952
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3-[Difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 58228874
5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-trityl-1H-pyrazolo[3,4-b]pyridine
CID 67975717
3-[[3-(4,4-Dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 89121747
1-[(2-Fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 142348071
7-[2-(4-Fluoro-3-methylphenyl)-5-[2-methyl-4-[3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-pyridinyl]phenyl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 155371067

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine (CID 145340547) is 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine is CC1(C)OB(c2cc(-c3nc4c(C5=CC=CCC5)cccn4n3)cc(-c3nc4c(-c5ccccc5)cccn4n3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is BSIGOCOMAOVCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BN6O2/c1-35(2)36(3,4)45-37(44-35)28-22-26(31-38-33-29(17-11-19-42(33)40-31)24-13-7-5-8-14-24)21-27(23-28)32-39-34-30(18-12-20-43(34)41-32)25-15-9-6-10-16-25/h5-9,11-15,17-23H,10,16H2,1-4H3.
What are the key properties of 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine?
2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 592.51 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8-cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 145340547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).