6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine

C73H81BBrN12O6- — CID 159890663

About 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine

6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine (PubChem CID 159890663) has the molecular formula C73H81BBrN12O6- and a molecular weight of 1313.24 g/mol. Its IUPAC name is 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine
• PubChem CID: 159890663
• Molecular Formula: C73H81BBrN12O6-
• Molecular Weight: 1313.24 g/mol
• Exact Mass: 1311.57
• IUPAC Name: 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine
• SMILES: Brc1ccc2cnn(-c3ccccc3)c2c1.C.C.CC(C)(C)OC(=O)Nc1cc(-c2ccc3cnn(-c4ccccc4)c3c2)ccn1.CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Nc1cc(-c2ccc3cnn(-c4ccccc4)c3c2)ccn1.[CH3-]
• InChI: InChI=1S/C23H22N4O2.C18H14N4.C16H25BN2O4.C13H9BrN2.2CH4.CH3/c1-23(2,3)29-22(28)26-21-14-17(11-12-24-21)16-9-10-18-15-25-27(20(18)13-16)19-7-5-4-6-8-19;19-18-11-14(8-9-20-18)13-6-7-15-12-21-22(17(15)10-13)16-4-2-1-3-5-16;1-14(2,3)21-13(20)19-12-10-11(8-9-18-12)17-22-15(4,5)16(6,7)23-17;14-11-7-6-10-9-15-16(13(10)8-11)12-4-2-1-3-5-12;;;/h4-15H,1-3H3,(H,24,26,28);1-12H,(H2,19,20);8-10H,1-7H3,(H,18,19,20);1-9H;2*1H4;1H3/q;;;;;;-1
• InChIKey: NUSBSUZYCBQCAO-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 213.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.24
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine?

The IUPAC name of 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine (CID 159890663) is 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine.

What is the SMILES notation for 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine?

The canonical SMILES for 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine is Brc1ccc2cnn(-c3ccccc3)c2c1.C.C.CC(C)(C)OC(=O)Nc1cc(-c2ccc3cnn(-c4ccccc4)c3c2)ccn1.CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Nc1cc(-c2ccc3cnn(-c4ccccc4)c3c2)ccn1.[CH3-].

What is the InChIKey of 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine?

The InChIKey is NUSBSUZYCBQCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.C18H14N4.C16H25BN2O4.C13H9BrN2.2CH4.CH3/c1-23(2,3)29-22(28)26-21-14-17(11-12-24-21)16-9-10-18-15-25-27(20(18)13-16)19-7-5-4-6-8-19;19-18-11-14(8-9-20-18)13-6-7-15-12-21-22(17(15)10-13)16-4-2-1-3-5-16;1-14(2,3)21-13(20)19-12-10-11(8-9-18-12)17-22-15(4,5)16(6,7)23-17;14-11-7-6-10-9-15-16(13(10)8-11)12-4-2-1-3-5-12;;;/h4-15H,1-3H3,(H,24,26,28);1-12H,(H2,19,20);8-10H,1-7H3,(H,18,19,20);1-9H;2*1H4;1H3/q;;;;;;-1.

What are the key properties of 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine?

6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine has a molecular weight of 1313.24 g/mol, XLogP of 17.34, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-phenylindazole;tert-butyl N-[4-(1-phenylindazol-6-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;carbanide;methane;4-(1-phenylindazol-6-yl)pyridin-2-amine is sourced from PubChem (CID 159890663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).