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

C86H62BBrN6O2 — CID 157059758

About 2-(4-bromophenyl)imidazo[1,2-a]pyridine;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 157059758) has the molecular formula C86H62BBrN6O2 and a molecular weight of 1302.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)imidazo[1,2-a]pyridine;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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: 157059758
• Molecular Formula: C86H62BBrN6O2
• Molecular Weight: 1302.20 g/mol
• Exact Mass: 1300.42
• IUPAC Name: 2-(4-bromophenyl)imidazo[1,2-a]pyridine;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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.CC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)OC1(C)C.c1ccc2c(c1)c(-c1ccc(-c3ccc(-c4cn5ccccc5n4)cc3)cc1)nc1c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C40H25N3.C33H28BNO2.C13H9BrN2/c1-3-11-32-30(9-1)31-10-2-5-13-34(31)40-38(32)33-12-4-6-14-35(33)39(42-40)29-22-18-27(19-23-29)26-16-20-28(21-17-26)36-25-43-24-8-7-15-37(43)41-36;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)30-28-16-10-8-14-26(28)29-25-13-7-5-11-23(25)24-12-6-9-15-27(24)31(29)35-30;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
• InChIKey: ABEOZOBWQAUWJV-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 78.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.20
LogP ≤ 5	21.77
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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 157059758) is 2-(4-bromophenyl)imidazo[1,2-a]pyridine;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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.CC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)OC1(C)C.c1ccc2c(c1)c(-c1ccc(-c3ccc(-c4cn5ccccc5n4)cc3)cc1)nc1c3ccccc3c3ccccc3c21.

What is the InChIKey of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 ABEOZOBWQAUWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C33H28BNO2.C13H9BrN2/c1-3-11-32-30(9-1)31-10-2-5-13-34(31)40-38(32)33-12-4-6-14-35(33)39(42-40)29-22-18-27(19-23-29)26-16-20-28(21-17-26)36-25-43-24-8-7-15-37(43)41-36;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)30-28-16-10-8-14-26(28)29-25-13-7-5-11-23(25)24-12-6-9-15-27(24)31(29)35-30;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.

What are the key properties of 2-(4-bromophenyl)imidazo[1,2-a]pyridine;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 1302.20 g/mol, XLogP of 21.77, 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;21-[4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-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 157059758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).