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

C31H29BN2O2 — CID 154596663

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

1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole (PubChem CID 154596663) has the molecular formula C31H29BN2O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole.

Molecular Properties

• Compound Name: 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
• PubChem CID: 154596663
• Molecular Formula: C31H29BN2O2
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.23
• IUPAC Name: 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
• SMILES: CC1(C)OB(c2cccc(-c3nn(-c4ccccc4)c4ccc(-c5ccccc5)cc34)c2)OC1(C)C
• InChI: InChI=1S/C31H29BN2O2/c1-30(2)31(3,4)36-32(35-30)25-15-11-14-24(20-25)29-27-21-23(22-12-7-5-8-13-22)18-19-28(27)34(33-29)26-16-9-6-10-17-26/h5-21H,1-4H3
• InChIKey: ZAYOGADMXAYUEH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?

The IUPAC name of 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole (CID 154596663) is 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole.

What is the SMILES notation for 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?

The canonical SMILES for 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole is CC1(C)OB(c2cccc(-c3nn(-c4ccccc4)c4ccc(-c5ccccc5)cc34)c2)OC1(C)C.

What is the InChIKey of 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?

The InChIKey is ZAYOGADMXAYUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BN2O2/c1-30(2)31(3,4)36-32(35-30)25-15-11-14-24(20-25)29-27-21-23(22-12-7-5-8-13-22)18-19-28(27)34(33-29)26-16-9-6-10-17-26/h5-21H,1-4H3.

What are the key properties of 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole?

1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole has a molecular weight of 472.40 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole is sourced from PubChem (CID 154596663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).