bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde

C132H218BrClF5N4O30P6S+ — CID 165090223

About bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde

bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde (PubChem CID 165090223) has the molecular formula C132H218BrClF5N4O30P6S+ and a molecular weight of 2769.45 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde
• PubChem CID: 165090223
• Molecular Formula: C132H218BrClF5N4O30P6S+
• Molecular Weight: 2769.45 g/mol
• Exact Mass: 2766.26
• IUPAC Name: bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde
• SMILES: C.C.CC(C)(C)OP(=O)(CCO)OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.CCCBr.CCCP(=O)(OC(C)(C)C)OC(C)(C)C.CCCP(=O)(OC(C)(C)C)OC(C)(C)C.Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OCCP(=O)(O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OCCP(=O)(OC(C)(C)C)OC(C)(C)C)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CC(F)(F)F
• InChI: InChI=1S/C43H60FN2O7P.C35H44FN2O7P.2C11H25O3P.C10H23O4P.C8H18O3P.C7H7ClO2S.C3H7Br.C2HF3O.2CH4/c1-27(2)46(28(3)4)26-34-23-33(18-19-36(34)37-22-29(5)45-25-38(37)44)41(48)51-35-15-13-14-32(24-35)39(31-16-17-31)30(6)40(47)50-20-21-54(49,52-42(7,8)9)53-43(10,11)12;1-21(2)38(22(3)4)20-28-17-27(12-13-30(28)31-16-23(5)37-19-32(31)36)35(40)45-29-9-7-8-26(18-29)33(25-10-11-25)24(6)34(39)44-14-15-46(41,42)43;2*1-8-9-15(12,13-10(2,3)4)14-11(5,6)7;1-9(2,3)13-15(12,8-7-11)14-10(4,5)6;1-7(2,3)10-12(9)11-8(4,5)6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4;3-2(4,5)1-6;;/h13-15,18-19,22-25,27-28,30-31,39H,16-17,20-21,26H2,1-12H3;7-9,12-13,16-19,21-22,24-25,33H,10-11,14-15,20H2,1-6H3,(H2,41,42,43);2*8-9H2,1-7H3;11H,7-8H2,1-6H3;1-6H3;2-5H,1H3;2-3H2,1H3;1H;2*1H4/q;;;;;+1;;;;;/t30-,39-;24-,33-;;;;;;;;;/m00........./s1
• InChIKey: BAZAFBYTWHSINO-CYINQJTRSA-N
• XLogP: 37.66
• TPSA: 444.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 46
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2769.45
LogP ≤ 5	37.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde?

The IUPAC name of bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde (CID 165090223) is bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde?

The canonical SMILES for bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde is C.C.CC(C)(C)OP(=O)(CCO)OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.CCCBr.CCCP(=O)(OC(C)(C)C)OC(C)(C)C.CCCP(=O)(OC(C)(C)C)OC(C)(C)C.Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OCCP(=O)(O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OCCP(=O)(OC(C)(C)C)OC(C)(C)C)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CC(F)(F)F.

What is the InChIKey of bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde?

The InChIKey is BAZAFBYTWHSINO-CYINQJTRSA-N. The full InChI is InChI=1S/C43H60FN2O7P.C35H44FN2O7P.2C11H25O3P.C10H23O4P.C8H18O3P.C7H7ClO2S.C3H7Br.C2HF3O.2CH4/c1-27(2)46(28(3)4)26-34-23-33(18-19-36(34)37-22-29(5)45-25-38(37)44)41(48)51-35-15-13-14-32(24-35)39(31-16-17-31)30(6)40(47)50-20-21-54(49,52-42(7,8)9)53-43(10,11)12;1-21(2)38(22(3)4)20-28-17-27(12-13-30(28)31-16-23(5)37-19-32(31)36)35(40)45-29-9-7-8-26(18-29)33(25-10-11-25)24(6)34(39)44-14-15-46(41,42)43;2*1-8-9-15(12,13-10(2,3)4)14-11(5,6)7;1-9(2,3)13-15(12,8-7-11)14-10(4,5)6;1-7(2,3)10-12(9)11-8(4,5)6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4;3-2(4,5)1-6;;/h13-15,18-19,22-25,27-28,30-31,39H,16-17,20-21,26H2,1-12H3;7-9,12-13,16-19,21-22,24-25,33H,10-11,14-15,20H2,1-6H3,(H2,41,42,43);2*8-9H2,1-7H3;11H,7-8H2,1-6H3;1-6H3;2-5H,1H3;2-3H2,1H3;1H;2*1H4/q;;;;;+1;;;;;/t30-,39-;24-,33-;;;;;;;;;/m00........./s1.

What are the key properties of bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde?

bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde has a molecular weight of 2769.45 g/mol, XLogP of 37.66, 46 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2-methylpropan-2-yl)oxy]-oxophosphanium;2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethanol;[3-[(1R,2S)-3-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]ethoxy]-1-cyclopropyl-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;1-bromopropane;2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid;methane;4-methylbenzenesulfonyl chloride;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane);2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165090223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).