acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C125H67ClF18N24O36 — CID 161473882

About acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 161473882) has the molecular formula C125H67ClF18N24O36 and a molecular weight of 2858.46 g/mol. Its IUPAC name is acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 161473882
• Molecular Formula: C125H67ClF18N24O36
• Molecular Weight: 2858.46 g/mol
• Exact Mass: 2856.36
• IUPAC Name: acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CC(=O)O.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)nc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ncc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ncc([N+](=O)[O-])cn6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O.O=C(Oc1ncc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)OC2=O.O=c1ncc([N+](=O)[O-])c[nH]1
• InChI: InChI=1S/C41H18F6N8O12.C41H22F6N8O8.C15H12F6N2.C13H5N3O7.C9H3ClO4.C4H3N3O3.C2H4O2/c42-40(43,44)39(41(45,46)47,21-3-7-23(8-4-21)52-31(56)27-11-1-19(13-29(27)33(52)58)35(60)66-37-48-15-25(16-49-37)54(62)63)22-5-9-24(10-6-22)53-32(57)28-12-2-20(14-30(28)34(53)59)36(61)67-38-50-17-26(18-51-38)55(64)65;42-40(43,44)39(41(45,46)47,21-3-7-25(8-4-21)54-31(56)27-11-1-19(13-29(27)33(54)58)35(60)62-37-50-15-23(48)16-51-37)22-5-9-26(10-6-22)55-32(57)28-12-2-20(14-30(28)34(55)59)36(61)63-38-52-17-24(49)18-53-38;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;17-10(23-13-14-4-7(5-15-13)16(20)21)6-1-2-8-9(3-6)12(19)22-11(8)18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-4-5-1-3(2-6-4)7(9)10;1-2(3)4/h1-18H;1-18H,48-49H2;1-8H,22-23H2;1-5H;1-3H;1-2H,(H,5,6,8);1H3,(H,3,4)
• InChIKey: ZRHUBXVJQNHGSX-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 873.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 25
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2858.46
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 161473882) is acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is CC(=O)O.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)nc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ncc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ncc([N+](=O)[O-])cn6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O.O=C(Oc1ncc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)OC2=O.O=c1ncc([N+](=O)[O-])c[nH]1.

What is the InChIKey of acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is ZRHUBXVJQNHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H18F6N8O12.C41H22F6N8O8.C15H12F6N2.C13H5N3O7.C9H3ClO4.C4H3N3O3.C2H4O2/c42-40(43,44)39(41(45,46)47,21-3-7-23(8-4-21)52-31(56)27-11-1-19(13-29(27)33(52)58)35(60)66-37-48-15-25(16-49-37)54(62)63)22-5-9-24(10-6-22)53-32(57)28-12-2-20(14-30(28)34(53)59)36(61)67-38-50-17-26(18-51-38)55(64)65;42-40(43,44)39(41(45,46)47,21-3-7-25(8-4-21)54-31(56)27-11-1-19(13-29(27)33(54)58)35(60)62-37-50-15-23(48)16-51-37)22-5-9-26(10-6-22)55-32(57)28-12-2-20(14-30(28)34(55)59)36(61)63-38-52-17-24(49)18-53-38;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;17-10(23-13-14-4-7(5-15-13)16(20)21)6-1-2-8-9(3-6)12(19)22-11(8)18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-4-5-1-3(2-6-4)7(9)10;1-2(3)4/h1-18H;1-18H,48-49H2;1-8H,22-23H2;1-5H;1-3H;1-2H,(H,5,6,8);1H3,(H,3,4).

What are the key properties of acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 2858.46 g/mol, XLogP of 18.74, 25 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 161473882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).