3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C42H40BBrN8O2 — CID 157263702

About 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 157263702) has the molecular formula C42H40BBrN8O2 and a molecular weight of 779.55 g/mol. Its IUPAC name is 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 157263702
• Molecular Formula: C42H40BBrN8O2
• Molecular Weight: 779.55 g/mol
• Exact Mass: 778.26
• IUPAC Name: 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: CC1(C)OB(c2ccc3cnn(-c4ccccn4)c3c2)OC1(C)C.Nc1cccc(-c2ccc3cnn(-c4ccccn4)c3c2)c1.Nc1cccc(Br)c1
• InChI: InChI=1S/C18H20BN3O2.C18H14N4.C6H6BrN/c1-17(2)18(3,4)24-19(23-17)14-9-8-13-12-21-22(15(13)11-14)16-7-5-6-10-20-16;19-16-5-3-4-13(10-16)14-7-8-15-12-21-22(17(15)11-14)18-6-1-2-9-20-18;7-5-2-1-3-6(8)4-5/h5-12H,1-4H3;1-12H,19H2;1-4H,8H2
• InChIKey: AXTJCELQZDYPOK-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.55
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 157263702) is 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3cnn(-c4ccccn4)c3c2)OC1(C)C.Nc1cccc(-c2ccc3cnn(-c4ccccn4)c3c2)c1.Nc1cccc(Br)c1.

What is the InChIKey of 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is AXTJCELQZDYPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O2.C18H14N4.C6H6BrN/c1-17(2)18(3,4)24-19(23-17)14-9-8-13-12-21-22(15(13)11-14)16-7-5-6-10-20-16;19-16-5-3-4-13(10-16)14-7-8-15-12-21-22(17(15)11-14)18-6-1-2-9-20-18;7-5-2-1-3-6(8)4-5/h5-12H,1-4H3;1-12H,19H2;1-4H,8H2.

What are the key properties of 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 779.55 g/mol, XLogP of 8.42, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 157263702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).