2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C39H34F6N4O4 — CID 15789182

IUPAC2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCc1c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4c(C)c(C)c(N)c(C)c4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c(C)c1N
InChIInChI=1S/C39H34F6N4O4/c1-15-19(5)31(20(6)16(2)29(15)46)48-33(50)25-11-9-23(13-27(25)35(48)52)37(38(40,41)42,39(43,44)45)24-10-12-26-28(14-24)36(53)49(34(26)51)32-21(7)17(3)30(47)18(4)22(32)8/h9-14H,46-47H2,1-8H3
InChIKeyAEMBIPCZXSBWML-UHFFFAOYSA-N
MW736.71 g/mol
LogP8.33
Rot. Bonds4

About 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 15789182) has the molecular formula C39H34F6N4O4 and a molecular weight of 736.71 g/mol. Its IUPAC name is 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID15789182
Molecular FormulaC39H34F6N4O4
Molecular Weight736.71 g/mol
Exact Mass736.25
IUPAC Name2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCc1c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4c(C)c(C)c(N)c(C)c4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c(C)c1N
InChIInChI=1S/C39H34F6N4O4/c1-15-19(5)31(20(6)16(2)29(15)46)48-33(50)25-11-9-23(13-27(25)35(48)52)37(38(40,41)42,39(43,44)45)24-10-12-26-28(14-24)36(53)49(34(26)51)32-21(7)17(3)30(47)18(4)22(32)8/h9-14H,46-47H2,1-8H3
InChIKeyAEMBIPCZXSBWML-UHFFFAOYSA-N
XLogP8.33
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.71
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 15789182) is 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is Cc1c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4c(C)c(C)c(N)c(C)c4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c(C)c1N.
What is the InChIKey of 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is AEMBIPCZXSBWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F6N4O4/c1-15-19(5)31(20(6)16(2)29(15)46)48-33(50)25-11-9-23(13-27(25)35(48)52)37(38(40,41)42,39(43,44)45)24-10-12-26-28(14-24)36(53)49(34(26)51)32-21(7)17(3)30(47)18(4)22(32)8/h9-14H,46-47H2,1-8H3.
What are the key properties of 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 736.71 g/mol, XLogP of 8.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5,6-tetramethylphenyl)-5-[2-[2-(4-amino-2,3,5,6-tetramethylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 15789182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).