3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

C72H69BBrN15O2 — CID 157306403

About 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline (PubChem CID 157306403) has the molecular formula C72H69BBrN15O2 and a molecular weight of 1267.16 g/mol. Its IUPAC name is 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline.

Molecular Properties

• Compound Name: 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
• PubChem CID: 157306403
• Molecular Formula: C72H69BBrN15O2
• Molecular Weight: 1267.16 g/mol
• Exact Mass: 1265.50
• IUPAC Name: 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
• SMILES: CC1(C)OB(c2ccc3nccnc3c2)OC1(C)C.Cc1cccc(-c2nc3n(c2-c2ccc4nccnc4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccc4nccnc4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1
• InChI: InChI=1S/2C22H19N5.C14H17BN2O2.C14H14BrN3/c2*1-13-3-2-4-18(25-13)20-21(27-16-7-5-15(11-16)22(27)26-20)14-6-8-17-19(12-14)24-10-9-23-17;1-13(2)14(3,4)19-15(18-13)10-5-6-11-12(9-10)17-8-7-16-11;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12/h2*2-4,6,8-10,12,15-16H,5,7,11H2,1H3;5-9H,1-4H3;2-4,9-10H,5-7H2,1H3
• InChIKey: BCNHBUNWYYCYME-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 187.93 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.16
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?

The IUPAC name of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline (CID 157306403) is 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline.

What is the SMILES notation for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?

The canonical SMILES for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline is CC1(C)OB(c2ccc3nccnc3c2)OC1(C)C.Cc1cccc(-c2nc3n(c2-c2ccc4nccnc4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccc4nccnc4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1.

What is the InChIKey of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?

The InChIKey is BCNHBUNWYYCYME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19N5.C14H17BN2O2.C14H14BrN3/c2*1-13-3-2-4-18(25-13)20-21(27-16-7-5-15(11-16)22(27)26-20)14-6-8-17-19(12-14)24-10-9-23-17;1-13(2)14(3,4)19-15(18-13)10-5-6-11-12(9-10)17-8-7-16-11;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12/h2*2-4,6,8-10,12,15-16H,5,7,11H2,1H3;5-9H,1-4H3;2-4,9-10H,5-7H2,1H3.

What are the key properties of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?

3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline has a molecular weight of 1267.16 g/mol, XLogP of 15.14, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline is sourced from PubChem (CID 157306403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).