dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate

C45H41BrCs2F12N6O9 — CID 159798963

About dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate

dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate (PubChem CID 159798963) has the molecular formula C45H41BrCs2F12N6O9 and a molecular weight of 1383.55 g/mol. Its IUPAC name is dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate.

Molecular Properties

• Compound Name: dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate
• PubChem CID: 159798963
• Molecular Formula: C45H41BrCs2F12N6O9
• Molecular Weight: 1383.55 g/mol
• Exact Mass: 1382.00
• IUPAC Name: dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate
• SMILES: CCCc1c(OCCCBr)ccc2c(C(F)(F)F)noc12.O=CO[O-].[C-]#[N+]c1ccc(N)c(OC(F)(F)F)c1.[C-]#[N+]c1ccc(NCCCOc2ccc3c(C(F)(F)F)noc3c2CCC)c(OC(F)(F)F)c1.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C22H19F6N3O3.C14H15BrF3NO2.C8H5F3N2O.CH2O3.2Cs.H/c1-3-5-14-17(9-7-15-19(14)34-31-20(15)21(23,24)25)32-11-4-10-30-16-8-6-13(29-2)12-18(16)33-22(26,27)28;1-2-4-9-11(20-8-3-7-15)6-5-10-12(9)21-19-13(10)14(16,17)18;1-13-5-2-3-6(12)7(4-5)14-8(9,10)11;2-1-4-3;;;/h6-9,12,30H,3-5,10-11H2,1H3;5-6H,2-4,7-8H2,1H3;2-4H,12H2;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: AJIOVIKADGGGBQ-UHFFFAOYSA-M
• XLogP: 7.37
• TPSA: 185.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.55
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate?

The IUPAC name of dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate (CID 159798963) is dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate.

What is the SMILES notation for dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate?

The canonical SMILES for dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate is CCCc1c(OCCCBr)ccc2c(C(F)(F)F)noc12.O=CO[O-].[C-]#[N+]c1ccc(N)c(OC(F)(F)F)c1.[C-]#[N+]c1ccc(NCCCOc2ccc3c(C(F)(F)F)noc3c2CCC)c(OC(F)(F)F)c1.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate?

The InChIKey is AJIOVIKADGGGBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19F6N3O3.C14H15BrF3NO2.C8H5F3N2O.CH2O3.2Cs.H/c1-3-5-14-17(9-7-15-19(14)34-31-20(15)21(23,24)25)32-11-4-10-30-16-8-6-13(29-2)12-18(16)33-22(26,27)28;1-2-4-9-11(20-8-3-7-15)6-5-10-12(9)21-19-13(10)14(16,17)18;1-13-5-2-3-6(12)7(4-5)14-8(9,10)11;2-1-4-3;;;/h6-9,12,30H,3-5,10-11H2,1H3;5-6H,2-4,7-8H2,1H3;2-4H,12H2;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate?

dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate has a molecular weight of 1383.55 g/mol, XLogP of 7.37, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;hydride;4-isocyano-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-2-(trifluoromethoxy)aniline;4-isocyano-2-(trifluoromethoxy)aniline;oxido formate is sourced from PubChem (CID 159798963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).