2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C72H56BBrN10O2 — CID 161307704

About 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 161307704) has the molecular formula C72H56BBrN10O2 and a molecular weight of 1185.03 g/mol. Its IUPAC name is 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 161307704
• Molecular Formula: C72H56BBrN10O2
• Molecular Weight: 1185.03 g/mol
• Exact Mass: 1183.39
• IUPAC Name: 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: Brc1ccc(-c2cn3ccccc3n2)cc1.CC1(C)OB(c2cccc(-c3nc4c(nc5ccccn54)c4ccccc34)c2)OC1(C)C.[H][2H].c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)cc(-c2nc3c(nc4ccccn43)c3ccccc23)c1
• InChI: InChI=1S/C33H21N5.C26H24BN3O2.C13H9BrN2.H2/c1-2-11-27-26(10-1)31(36-33-32(27)35-30-13-4-6-19-38(30)33)25-9-7-8-24(20-25)22-14-16-23(17-15-22)28-21-37-18-5-3-12-29(37)34-28;1-25(2)26(3,4)32-27(31-25)18-11-9-10-17(16-18)22-19-12-5-6-13-20(19)23-24(29-22)30-15-8-7-14-21(30)28-23;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;/h1-21H;5-16H,1-4H3;1-9H;1H/i;;;1+1
• InChIKey: VILZWVLTBFLCOJ-SGNQUONSSA-N
• XLogP: 16.70
• TPSA: 113.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.03
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
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 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 161307704) is 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Brc1ccc(-c2cn3ccccc3n2)cc1.CC1(C)OB(c2cccc(-c3nc4c(nc5ccccn54)c4ccccc34)c2)OC1(C)C.[H][2H].c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)cc(-c2nc3c(nc4ccccn43)c3ccccc23)c1.

What is the InChIKey of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is VILZWVLTBFLCOJ-SGNQUONSSA-N. The full InChI is InChI=1S/C33H21N5.C26H24BN3O2.C13H9BrN2.H2/c1-2-11-27-26(10-1)31(36-33-32(27)35-30-13-4-6-19-38(30)33)25-9-7-8-24(20-25)22-14-16-23(17-15-22)28-21-37-18-5-3-12-29(37)34-28;1-25(2)26(3,4)32-27(31-25)18-11-9-10-17(16-18)22-19-12-5-6-13-20(19)23-24(29-22)30-15-8-7-14-21(30)28-23;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;/h1-21H;5-16H,1-4H3;1-9H;1H/i;;;1+1.

What are the key properties of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 1185.03 g/mol, XLogP of 16.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 161307704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).