3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C108H78BBrN6O2 — CID 157126104

About 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 157126104) has the molecular formula C108H78BBrN6O2 and a molecular weight of 1582.57 g/mol. Its IUPAC name is 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 157126104
• Molecular Formula: C108H78BBrN6O2
• Molecular Weight: 1582.57 g/mol
• Exact Mass: 1580.55
• IUPAC Name: 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: Brc1c(-c2ccccc2)nc2ccccn12.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5c(ccc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)OC1(C)C.c1ccc(-c2nc3ccccn3c2-c2ccc(-c3nc4ccccc4c4c5c(ccc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)cc1
• InChI: InChI=1S/C51H33N3.C44H36BNO2.C13H9BrN2/c1-4-16-34(17-5-1)49-50(54-33-15-14-26-45(54)53-49)36-29-27-35(28-30-36)48-41-31-32-43-47(46(41)40-23-11-13-25-44(40)52-48)39-22-10-12-24-42(39)51(43,37-18-6-2-7-19-37)38-20-8-3-9-21-38;1-42(2)43(3,4)48-45(47-42)32-25-23-29(24-26-32)41-35-27-28-37-40(39(35)34-20-12-14-22-38(34)46-41)33-19-11-13-21-36(33)44(37,30-15-7-5-8-16-30)31-17-9-6-10-18-31;14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-33H;5-28H,1-4H3;1-9H
• InChIKey: AINGPLLQGZJSOR-UHFFFAOYSA-N
• XLogP: 25.88
• TPSA: 78.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1582.57
LogP ≤ 5	25.88
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 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 157126104) is 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is Brc1c(-c2ccccc2)nc2ccccn12.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5c(ccc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)OC1(C)C.c1ccc(-c2nc3ccccn3c2-c2ccc(-c3nc4ccccc4c4c5c(ccc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)cc1.

What is the InChIKey of 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is AINGPLLQGZJSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3.C44H36BNO2.C13H9BrN2/c1-4-16-34(17-5-1)49-50(54-33-15-14-26-45(54)53-49)36-29-27-35(28-30-36)48-41-31-32-43-47(46(41)40-23-11-13-25-44(40)52-48)39-22-10-12-24-42(39)51(43,37-18-6-2-7-19-37)38-20-8-3-9-21-38;1-42(2)43(3,4)48-45(47-42)32-25-23-29(24-26-32)41-35-27-28-37-40(39(35)34-20-12-14-22-38(34)46-41)33-19-11-13-21-36(33)44(37,30-15-7-5-8-16-30)31-17-9-6-10-18-31;14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-33H;5-28H,1-4H3;1-9H.

What are the key properties of 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 1582.57 g/mol, XLogP of 25.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-phenylimidazo[1,2-a]pyridine;9,9-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 157126104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).