dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate

C51H47BrCs2F2N6O9 — CID 158307880

About dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate

dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate (PubChem CID 158307880) has the molecular formula C51H47BrCs2F2N6O9 and a molecular weight of 1271.68 g/mol. Its IUPAC name is dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate.

Molecular Properties

• Compound Name: dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate
• PubChem CID: 158307880
• Molecular Formula: C51H47BrCs2F2N6O9
• Molecular Weight: 1271.68 g/mol
• Exact Mass: 1270.07
• IUPAC Name: dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate
• SMILES: FCCBr.O=C(c1ccc(Oc2ncccc2C2CCOC2)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncccc2C2CCOC2)cc1)c1nc2ccccc2n1CCF.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C25H22FN3O3.C23H19N3O3.C2H4BrF.CH2O3.2Cs.H/c26-12-14-29-22-6-2-1-5-21(22)28-24(29)23(30)17-7-9-19(10-8-17)32-25-20(4-3-13-27-25)18-11-15-31-16-18;27-21(22-25-19-5-1-2-6-20(19)26-22)15-7-9-17(10-8-15)29-23-18(4-3-12-24-23)16-11-13-28-14-16;3-1-2-4;2-1-4-3;;;/h1-10,13,18H,11-12,14-16H2;1-10,12,16H,11,13-14H2,(H,25,26);1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: OSNUVUZLLWRRLH-UHFFFAOYSA-M
• XLogP: 3.32
• TPSA: 192.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.68
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate?

The IUPAC name of dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate (CID 158307880) is dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate.

What is the SMILES notation for dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate?

The canonical SMILES for dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate is FCCBr.O=C(c1ccc(Oc2ncccc2C2CCOC2)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncccc2C2CCOC2)cc1)c1nc2ccccc2n1CCF.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate?

The InChIKey is OSNUVUZLLWRRLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22FN3O3.C23H19N3O3.C2H4BrF.CH2O3.2Cs.H/c26-12-14-29-22-6-2-1-5-21(22)28-24(29)23(30)17-7-9-19(10-8-17)32-25-20(4-3-13-27-25)18-11-15-31-16-18;27-21(22-25-19-5-1-2-6-20(19)26-22)15-7-9-17(10-8-15)29-23-18(4-3-12-24-23)16-11-13-28-14-16;3-1-2-4;2-1-4-3;;;/h1-10,13,18H,11-12,14-16H2;1-10,12,16H,11,13-14H2,(H,25,26);1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate?

dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate has a molecular weight of 1271.68 g/mol, XLogP of 3.32, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1H-benzimidazol-2-yl-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;1-bromo-2-fluoroethane;[1-(2-fluoroethyl)benzimidazol-2-yl]-[4-[[3-(oxolan-3-yl)-2-pyridinyl]oxy]phenyl]methanone;hydride;oxido formate is sourced from PubChem (CID 158307880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).