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

C48H40BBrN8O4 — CID 158577211

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 158577211) has the molecular formula C48H40BBrN8O4 and a molecular weight of 883.62 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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• PubChem CID: 158577211
• Molecular Formula: C48H40BBrN8O4
• Molecular Weight: 883.62 g/mol
• Exact Mass: 882.24
• 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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(O)cc2)OC1(C)C.Oc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1
• InChI: InChI=1S/C21H14N4O.C15H9BrN4.C12H17BO3/c26-16-5-3-13(4-6-16)15-8-18-17-9-19(14-2-1-7-22-10-14)23-12-20(17)25-21(18)24-11-15;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h1-12,26H,(H,24,25);1-8H,(H,19,20);5-8,14H,1-4H3
• InChIKey: HSUPRMZBEWTNEJ-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 167.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.62
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 158577211) 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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(O)cc2)OC1(C)C.Oc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1.

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

The InChIKey is HSUPRMZBEWTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O.C15H9BrN4.C12H17BO3/c26-16-5-3-13(4-6-16)15-8-18-17-9-19(14-2-1-7-22-10-14)23-12-20(17)25-21(18)24-11-15;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h1-12,26H,(H,24,25);1-8H,(H,19,20);5-8,14H,1-4H3.

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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 883.62 g/mol, XLogP of 10.17, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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;4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 158577211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).