acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C125H79ClN18O36 — CID 158967047

About acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate

acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158967047) has the molecular formula C125H79ClN18O36 and a molecular weight of 2444.55 g/mol. Its IUPAC name is acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158967047
• Molecular Formula: C125H79ClN18O36
• Molecular Weight: 2444.55 g/mol
• Exact Mass: 2442.46
• IUPAC Name: acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CC(=O)O.Nc1ccc(Cc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cc4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)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(Cc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)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/C41H22N6O12.C41H26N6O8.C14H6N2O7.C13H14N2.C9H3ClO4.C5H4N2O3.C2H4O2/c48-36-30-13-5-24(40(52)58-28-11-15-34(42-20-28)46(54)55)18-32(30)38(50)44(36)26-7-1-22(2-8-26)17-23-3-9-27(10-4-23)45-37(49)31-14-6-25(19-33(31)39(45)51)41(53)59-29-12-16-35(43-21-29)47(56)57;42-34-15-11-28(20-44-34)54-40(52)24-5-13-30-32(18-24)38(50)46(36(30)48)26-7-1-22(2-8-26)17-23-3-9-27(10-4-23)47-37(49)31-14-6-25(19-33(31)39(47)51)41(53)55-29-12-16-35(43)45-21-29;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;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/h1-16,18-21H,17H2;1-16,18-21H,17H2,(H2,42,44)(H2,43,45);1-6H;1-8H,9,14-15H2;1-3H;1-3,8H;1H3,(H,3,4)
• InChIKey: TWKQCGNIICACQQ-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 796.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2444.55
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158967047) is acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is CC(=O)O.Nc1ccc(Cc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cc4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)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(Cc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)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-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is TWKQCGNIICACQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N6O12.C41H26N6O8.C14H6N2O7.C13H14N2.C9H3ClO4.C5H4N2O3.C2H4O2/c48-36-30-13-5-24(40(52)58-28-11-15-34(42-20-28)46(54)55)18-32(30)38(50)44(36)26-7-1-22(2-8-26)17-23-3-9-27(10-4-23)45-37(49)31-14-6-25(19-33(31)39(45)51)41(53)59-29-12-16-35(43-21-29)47(56)57;42-34-15-11-28(20-44-34)54-40(52)24-5-13-30-32(18-24)38(50)46(36(30)48)26-7-1-22(2-8-26)17-23-3-9-27(10-4-23)47-37(49)31-14-6-25(19-33(31)39(47)51)41(53)55-29-12-16-35(43)45-21-29;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;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/h1-16,18-21H,17H2;1-16,18-21H,17H2,(H2,42,44)(H2,43,45);1-6H;1-8H,9,14-15H2;1-3H;1-3,8H;1H3,(H,3,4).

What are the key properties of acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 2444.55 g/mol, XLogP of 17.32, 25 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[(4-aminophenyl)methyl]aniline;(6-amino-3-pyridinyl) 2-[4-[[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158967047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).