2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C87H66BBrN6O2 — CID 157390203

About 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 157390203) has the molecular formula C87H66BBrN6O2 and a molecular weight of 1318.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 157390203
• Molecular Formula: C87H66BBrN6O2
• Molecular Weight: 1318.24 g/mol
• Exact Mass: 1316.45
• IUPAC Name: 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: Brc1ccc(-c2cn3ccccc3n2)cc1.C.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)OC1(C)C.c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
• InChI: InChI=1S/C40H25N3.C33H28BNO2.C13H9BrN2.CH4/c1-3-14-32-30(12-1)31-13-2-4-15-33(31)39-38(32)34-16-5-6-17-35(34)42-40(39)29-11-9-10-28(24-29)26-19-21-27(22-20-26)36-25-43-23-8-7-18-37(43)41-36;1-32(2)33(3,4)37-34(36-32)22-13-11-12-21(20-22)31-30-26-17-8-6-15-24(26)23-14-5-7-16-25(23)29(30)27-18-9-10-19-28(27)35-31;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;/h1-25H;5-20H,1-4H3;1-9H;1H4
• InChIKey: BLXLOQFUHRIJTD-UHFFFAOYSA-N
• XLogP: 22.40
• TPSA: 78.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1318.24
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 157390203) is 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is Brc1ccc(-c2cn3ccccc3n2)cc1.C.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)OC1(C)C.c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.

What is the InChIKey of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is BLXLOQFUHRIJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C33H28BNO2.C13H9BrN2.CH4/c1-3-14-32-30(12-1)31-13-2-4-15-33(31)39-38(32)34-16-5-6-17-35(34)42-40(39)29-11-9-10-28(24-29)26-19-21-27(22-20-26)36-25-43-23-8-7-18-37(43)41-36;1-32(2)33(3,4)37-34(36-32)22-13-11-12-21(20-22)31-30-26-17-8-6-15-24(26)23-14-5-7-16-25(23)29(30)27-18-9-10-19-28(27)35-31;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;/h1-25H;5-20H,1-4H3;1-9H;1H4.

What are the key properties of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1318.24 g/mol, XLogP of 22.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)imidazo[1,2-a]pyridine;22-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;methane;22-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 157390203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).