5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione

C54H38F6N4O4 — CID 20657099

IUPAC5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(C6(c7ccc(N(C)C)cc7)c7ccccc7-c7ccccc76)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C54H38F6N4O4/c1-61(2)35-19-13-31(14-20-35)51(45-11-7-5-9-39(45)40-10-6-8-12-46(40)51)32-15-21-37(22-16-32)63-47(65)41-27-17-33(29-43(41)49(63)67)52(53(55,56)57,54(58,59)60)34-18-28-42-44(30-34)50(68)64(48(42)66)38-25-23-36(24-26-38)62(3)4/h5-30H,1-4H3
InChIKeyZBDUSOKRQOFZEZ-UHFFFAOYSA-N
MW920.91 g/mol
LogP11.19
Rot. Bonds8

About 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione

5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione (PubChem CID 20657099) has the molecular formula C54H38F6N4O4 and a molecular weight of 920.91 g/mol. Its IUPAC name is 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
PubChem CID20657099
Molecular FormulaC54H38F6N4O4
Molecular Weight920.91 g/mol
Exact Mass920.28
IUPAC Name5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(C6(c7ccc(N(C)C)cc7)c7ccccc7-c7ccccc76)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C54H38F6N4O4/c1-61(2)35-19-13-31(14-20-35)51(45-11-7-5-9-39(45)40-10-6-8-12-46(40)51)32-15-21-37(22-16-32)63-47(65)41-27-17-33(29-43(41)49(63)67)52(53(55,56)57,54(58,59)60)34-18-28-42-44(30-34)50(68)64(48(42)66)38-25-23-36(24-26-38)62(3)4/h5-30H,1-4H3
InChIKeyZBDUSOKRQOFZEZ-UHFFFAOYSA-N
XLogP11.19
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.91
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-[5-[2-[2-[4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59937281
5,5'-(Hexafluoroisopropylidene)bis(2-phenylisoindoline-1,3-dione)
CID 2179822
2,2'-[(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)di-4,1-phenylene]bis(1H-isoindole-1,3(2H)-dione)
CID 2179823
5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione
CID 102443163
5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(N-naphthalen-1-ylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-(N-naphthalen-1-ylanilino)phenyl]isoindole-1,3-dione
CID 102443165
5-Naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 139094581
Poly[(1,3-dihydro-1,3-dioxo-2H-isoindole-2,5-diyl)[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene](1,3-dihydro-1,3-dioxo-2H-isoindole-5,2-diyl)-1,4-phenylene], I+/--[4-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)phenyl]-I-amino-
CID 165365905
(2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione
CID 166446904
2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone
CID 1276648
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-benzoylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926779
Phthalimide, 4,4'-(hexafluorotrimethylene)bis[N-phenyl-
CID 636075
N-(2,2,2-trifluoroethyl)-9-[3-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydroindol-1-yl]propyl]fluorene-9-carboxamide
CID 10122931

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione (CID 20657099) is 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione is CN(C)c1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(C6(c7ccc(N(C)C)cc7)c7ccccc7-c7ccccc76)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1.
What is the InChIKey of 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The InChIKey is ZBDUSOKRQOFZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F6N4O4/c1-61(2)35-19-13-31(14-20-35)51(45-11-7-5-9-39(45)40-10-6-8-12-46(40)51)32-15-21-37(22-16-32)63-47(65)41-27-17-33(29-43(41)49(63)67)52(53(55,56)57,54(58,59)60)34-18-28-42-44(30-34)50(68)64(48(42)66)38-25-23-36(24-26-38)62(3)4/h5-30H,1-4H3.
What are the key properties of 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione has a molecular weight of 920.91 g/mol, XLogP of 11.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-(dimethylamino)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 20657099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).