4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C102H76F12N4O16 — CID 165065130

About 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 165065130) has the molecular formula C102H76F12N4O16 and a molecular weight of 1841.72 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 165065130
• Molecular Formula: C102H76F12N4O16
• Molecular Weight: 1841.72 g/mol
• Exact Mass: 1840.51
• IUPAC Name: 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.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(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C=O
• InChI: InChI=1S/C35H28F6O4.C34H25F3N2O4.C19H9F3O6.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;1-19-4-6-20(7-5-19)16-21-8-12-24(13-9-21)39-31(42)26-15-11-23(18-28(26)32(39)43)33(2,34(35,36)37)22-10-14-25-27(17-22)30(41)38(3)29(25)40;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;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);4-15,17-18H,16H2,1-3H3;2-7H,1H3;1-8H,9,14-15H2
• InChIKey: RVIYKRUDYOFZKU-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 319.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.72
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 165065130) is 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.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(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C=O.

What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The InChIKey is RVIYKRUDYOFZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F6O4.C34H25F3N2O4.C19H9F3O6.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;1-19-4-6-20(7-5-19)16-21-8-12-24(13-9-21)39-31(42)26-15-11-23(18-28(26)32(39)43)33(2,34(35,36)37)22-10-14-25-27(17-22)30(41)38(3)29(25)40;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;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);4-15,17-18H,16H2,1-3H3;2-7H,1H3;1-8H,9,14-15H2;.

What are the key properties of 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 1841.72 g/mol, XLogP of 20.23, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminophenyl)methyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-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-[1,1,1-trifluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 165065130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).