acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C131H73ClF18N18O36 — CID 158642865

About acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158642865) has the molecular formula C131H73ClF18N18O36 and a molecular weight of 2852.53 g/mol. Its IUPAC name is acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158642865
• Molecular Formula: C131H73ClF18N18O36
• Molecular Weight: 2852.53 g/mol
• Exact Mass: 2850.38
• IUPAC Name: acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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.Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)cn1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O.O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)OC2=O.O=[N+]([O-])c1ccc(O)cn1
• InChI: InChI=1S/C43H20F6N6O12.C43H24F6N6O8.C15H12F6N2.C14H6N2O7.C9H3ClO4.C5H4N2O3.C2H4O2/c44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)52-35(56)29-13-1-21(17-31(29)37(52)58)39(60)66-27-11-15-33(50-19-27)54(62)63)24-5-9-26(10-6-24)53-36(57)30-14-2-22(18-32(30)38(53)59)40(61)67-28-12-16-34(51-20-28)55(64)65;44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)54-35(56)29-13-1-21(17-31(29)37(54)58)39(60)62-27-11-15-33(50)52-19-27)24-5-9-26(10-6-24)55-36(57)30-14-2-22(18-32(30)38(55)59)40(61)63-28-12-16-34(51)53-20-28;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;17-12(22-8-2-4-11(15-6-8)16(20)21)7-1-3-9-10(5-7)14(19)23-13(9)18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-4-1-2-5(6-3-4)7(9)10;1-2(3)4/h1-20H;1-20H,(H2,50,52)(H2,51,53);1-8H,22-23H2;1-6H;1-3H;1-3,8H;1H3,(H,3,4)
• InChIKey: MHYNGTYLTBSSJA-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 796.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2852.53
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158642865) is acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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.Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)cn1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O.O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)OC2=O.O=[N+]([O-])c1ccc(O)cn1.

What is the InChIKey of acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is MHYNGTYLTBSSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20F6N6O12.C43H24F6N6O8.C15H12F6N2.C14H6N2O7.C9H3ClO4.C5H4N2O3.C2H4O2/c44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)52-35(56)29-13-1-21(17-31(29)37(52)58)39(60)66-27-11-15-33(50-19-27)54(62)63)24-5-9-26(10-6-24)53-36(57)30-14-2-22(18-32(30)38(53)59)40(61)67-28-12-16-34(51-20-28)55(64)65;44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)54-35(56)29-13-1-21(17-31(29)37(54)58)39(60)62-27-11-15-33(50)52-19-27)24-5-9-26(10-6-24)55-36(57)30-14-2-22(18-32(30)38(55)59)40(61)63-28-12-16-34(51)53-20-28;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;17-12(22-8-2-4-11(15-6-8)16(20)21)7-1-3-9-10(5-7)14(19)23-13(9)18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-4-1-2-5(6-3-4)7(9)10;1-2(3)4/h1-20H;1-20H,(H2,50,52)(H2,51,53);1-8H,22-23H2;1-6H;1-3H;1-3,8H;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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 2852.53 g/mol, XLogP of 22.78, 25 rotatable bonds, 6 hydrogen bond donors, and 45 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;(6-amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)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;6-nitropyridin-3-ol;(6-nitro-3-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158642865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).