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

C48H37F3N2O4 — CID 59900780

IUPAC5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
SMILESCC(=O)c1ccc(C(C)(c2ccc3c(c2)C(=O)N(c2ccc(C4(c5ccc(N(C)C)cc5)c5ccccc5-c5ccccc54)cc2)C3=O)C(F)(F)F)cc1C(C)=O
InChIInChI=1S/C48H37F3N2O4/c1-28(54)36-24-18-32(26-40(36)29(2)55)46(3,48(49,50)51)33-19-25-39-41(27-33)45(57)53(44(39)56)35-22-16-31(17-23-35)47(30-14-20-34(21-15-30)52(4)5)42-12-8-6-10-37(42)38-11-7-9-13-43(38)47/h6-27H,1-5H3
InChIKeyKJZJNTMQTFJCPH-UHFFFAOYSA-N
MW762.83 g/mol
LogP10.19
Rot. Bonds8

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

5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione (PubChem CID 59900780) has the molecular formula C48H37F3N2O4 and a molecular weight of 762.83 g/mol. Its IUPAC name is 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
PubChem CID59900780
Molecular FormulaC48H37F3N2O4
Molecular Weight762.83 g/mol
Exact Mass762.27
IUPAC Name5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
SMILESCC(=O)c1ccc(C(C)(c2ccc3c(c2)C(=O)N(c2ccc(C4(c5ccc(N(C)C)cc5)c5ccccc5-c5ccccc54)cc2)C3=O)C(F)(F)F)cc1C(C)=O
InChIInChI=1S/C48H37F3N2O4/c1-28(54)36-24-18-32(26-40(36)29(2)55)46(3,48(49,50)51)33-19-25-39-41(27-33)45(57)53(44(39)56)35-22-16-31(17-23-35)47(30-14-20-34(21-15-30)52(4)5)42-12-8-6-10-37(42)38-11-7-9-13-43(38)47/h6-27H,1-5H3
InChIKeyKJZJNTMQTFJCPH-UHFFFAOYSA-N
XLogP10.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione (CID 59900780) is 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione is CC(=O)c1ccc(C(C)(c2ccc3c(c2)C(=O)N(c2ccc(C4(c5ccc(N(C)C)cc5)c5ccccc5-c5ccccc54)cc2)C3=O)C(F)(F)F)cc1C(C)=O.
What is the InChIKey of 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The InChIKey is KJZJNTMQTFJCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37F3N2O4/c1-28(54)36-24-18-32(26-40(36)29(2)55)46(3,48(49,50)51)33-19-25-39-41(27-33)45(57)53(44(39)56)35-22-16-31(17-23-35)47(30-14-20-34(21-15-30)52(4)5)42-12-8-6-10-37(42)38-11-7-9-13-43(38)47/h6-27H,1-5H3.
What are the key properties of 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione has a molecular weight of 762.83 g/mol, XLogP of 10.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diacetylphenyl)-1,1,1-trifluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59900780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).