22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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

C125H77N9 — CID 157461860

About 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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

22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 157461860) has the molecular formula C125H77N9 and a molecular weight of 1705.05 g/mol. Its IUPAC name is 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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: 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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: 157461860
• Molecular Formula: C125H77N9
• Molecular Weight: 1705.05 g/mol
• Exact Mass: 1703.63
• IUPAC Name: 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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: c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2ccc3ccc4cccnc4c3n2)c1.c1cc(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2cn3ccccc3n2)c1
• InChI: InChI=1S/C45H27N3.2C40H25N3/c1-3-17-36-34(15-1)35-16-2-4-18-37(35)42-41(36)38-19-5-6-20-40(38)48-43(42)33-13-8-11-31(27-33)30-10-7-12-32(26-30)39-24-23-29-22-21-28-14-9-25-46-44(28)45(29)47-39;1-3-17-32-30(15-1)31-16-2-4-18-33(31)39-38(32)34-19-5-6-20-35(34)42-40(39)29-14-10-12-27(24-29)26-11-9-13-28(23-26)36-25-43-22-8-7-21-37(43)41-36;1-3-14-32-30(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/h1-27H;2*1-25H
• InChIKey: BUACZWMANJNSSK-UHFFFAOYSA-N
• XLogP: 32.48
• TPSA: 99.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1705.05
LogP ≤ 5	32.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 157461860) is 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2ccc3ccc4cccnc4c3n2)c1.c1cc(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2cn3ccccc3n2)c1.

What is the InChIKey of 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 BUACZWMANJNSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3.2C40H25N3/c1-3-17-36-34(15-1)35-16-2-4-18-37(35)42-41(36)38-19-5-6-20-40(38)48-43(42)33-13-8-11-31(27-33)30-10-7-12-32(26-30)39-24-23-29-22-21-28-14-9-25-46-44(28)45(29)47-39;1-3-17-32-30(15-1)31-16-2-4-18-33(31)39-38(32)34-19-5-6-20-35(34)42-40(39)29-14-10-12-27(24-29)26-11-9-13-28(23-26)36-25-43-22-8-7-21-37(43)41-36;1-3-14-32-30(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/h1-27H;2*1-25H.

What are the key properties of 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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?

22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 1705.05 g/mol, XLogP of 32.48, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(3-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;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;22-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]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 157461860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).