4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C96H70F6N4O18 — CID 165063057

About 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 165063057) has the molecular formula C96H70F6N4O18 and a molecular weight of 1681.61 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• PubChem CID: 165063057
• Molecular Formula: C96H70F6N4O18
• Molecular Weight: 1681.61 g/mol
• Exact Mass: 1680.46
• IUPAC Name: 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• SMILES: CCC(=O)c1ccc(C(c2ccc(C(=O)Cc3ccc(Cc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1ccc(Cc2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C=O
• InChI: InChI=1S/C35H28F6O4.C31H22N2O5.C16H6O7.C13H14N2.CO2/c1-3-30(42)28-17-16-27(20-29(28)32(44)45)33(34(36,37)38,35(39,40)41)26-14-12-25(13-15-26)31(43)19-24-10-8-23(9-11-24)18-22-6-4-21(2)5-7-22;1-18-3-5-19(6-4-18)15-20-7-9-21(10-8-20)33-30(36)25-14-12-23(17-27(25)31(33)37)38-22-11-13-24-26(16-22)29(35)32(2)28(24)34;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2-1-3/h4-17,20H,3,18-19H2,1-2H3,(H,44,45);3-14,16-17H,15H2,1-2H3;1-6H;1-8H,9,14-15H2
• InChIKey: RNFDYGZCGKPXLR-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 337.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.61
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 165063057) is 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is CCC(=O)c1ccc(C(c2ccc(C(=O)Cc3ccc(Cc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1ccc(Cc2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C=O.

What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The InChIKey is RNFDYGZCGKPXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F6O4.C31H22N2O5.C16H6O7.C13H14N2.CO2/c1-3-30(42)28-17-16-27(20-29(28)32(44)45)33(34(36,37)38,35(39,40)41)26-14-12-25(13-15-26)31(43)19-24-10-8-23(9-11-24)18-22-6-4-21(2)5-7-22;1-18-3-5-19(6-4-18)15-20-7-9-21(10-8-20)33-30(36)25-14-12-23(17-27(25)31(33)37)38-22-11-13-24-26(16-22)29(35)32(2)28(24)34;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2-1-3/h4-17,20H,3,18-19H2,1-2H3,(H,44,45);3-14,16-17H,15H2,1-2H3;1-6H;1-8H,9,14-15H2;.

What are the key properties of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 1681.61 g/mol, XLogP of 18.08, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[(4-methylphenyl)methyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 165063057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).