12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine

C60H66BBrN10O4 — CID 162194005

About 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine (PubChem CID 162194005) has the molecular formula C60H66BBrN10O4 and a molecular weight of 1081.97 g/mol. Its IUPAC name is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine.

Molecular Properties

• Compound Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
• PubChem CID: 162194005
• Molecular Formula: C60H66BBrN10O4
• Molecular Weight: 1081.97 g/mol
• Exact Mass: 1080.45
• IUPAC Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CCN(CC)CCOc1cccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)c1.CCN(CC)CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C27H27N5O.C18H30BNO3.C15H9BrN4/c1-3-32(4-2)11-12-33-22-9-5-7-19(13-22)21-14-24-23-15-25(20-8-6-10-28-16-20)29-18-26(23)31-27(24)30-17-21;1-7-20(8-2)12-13-21-16-11-9-10-15(14-16)19-22-17(3,4)18(5,6)23-19;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h5-10,13-18H,3-4,11-12H2,1-2H3,(H,30,31);9-11,14H,7-8,12-13H2,1-6H3;1-8H,(H,19,20)
• InChIKey: ZQRVSAONALGZJV-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 152.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.97
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?

The IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine (CID 162194005) is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine.

What is the SMILES notation for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?

The canonical SMILES for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CCN(CC)CCOc1cccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)c1.CCN(CC)CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?

The InChIKey is ZQRVSAONALGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O.C18H30BNO3.C15H9BrN4/c1-3-32(4-2)11-12-33-22-9-5-7-19(13-22)21-14-24-23-15-25(20-8-6-10-28-16-20)29-18-26(23)31-27(24)30-17-21;1-7-20(8-2)12-13-21-16-11-9-10-15(14-16)19-22-17(3,4)18(5,6)23-19;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h5-10,13-18H,3-4,11-12H2,1-2H3,(H,30,31);9-11,14H,7-8,12-13H2,1-6H3;1-8H,(H,19,20).

What are the key properties of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine has a molecular weight of 1081.97 g/mol, XLogP of 12.20, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine is sourced from PubChem (CID 162194005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).