5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione

C58H48F3NO3 — CID 162406327

IUPAC5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCCc1ccc(-c2c3c(c(-c4ccc(CC)cc4)c4c(-c5ccc(C(F)(F)F)cc5)c(-c5ccccc5)c(-c5ccc(OC)cc5)c(-c5ccc(C(C)(C)C)cc5)c24)C(=O)NC3=O)cc1
InChIInChI=1S/C58H48F3NO3/c1-7-34-14-18-37(19-15-34)49-51-47(40-24-30-43(31-25-40)58(59,60)61)45(36-12-10-9-11-13-36)46(41-26-32-44(65-6)33-27-41)48(39-22-28-42(29-23-39)57(3,4)5)52(51)50(38-20-16-35(8-2)17-21-38)54-53(49)55(63)62-56(54)64/h9-33H,7-8H2,1-6H3,(H,62,63,64)
InChIKeyHIFZVFQHOKPMBL-UHFFFAOYSA-N
MW864.02 g/mol
LogP15.18
Rot. Bonds9

About 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione

5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione (PubChem CID 162406327) has the molecular formula C58H48F3NO3 and a molecular weight of 864.02 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
PubChem CID162406327
Molecular FormulaC58H48F3NO3
Molecular Weight864.02 g/mol
Exact Mass863.36
IUPAC Name5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCCc1ccc(-c2c3c(c(-c4ccc(CC)cc4)c4c(-c5ccc(C(F)(F)F)cc5)c(-c5ccccc5)c(-c5ccc(OC)cc5)c(-c5ccc(C(C)(C)C)cc5)c24)C(=O)NC3=O)cc1
InChIInChI=1S/C58H48F3NO3/c1-7-34-14-18-37(19-15-34)49-51-47(40-24-30-43(31-25-40)58(59,60)61)45(36-12-10-9-11-13-36)46(41-26-32-44(65-6)33-27-41)48(39-22-28-42(29-23-39)57(3,4)5)52(51)50(38-20-16-35(8-2)17-21-38)54-53(49)55(63)62-56(54)64/h9-33H,7-8H2,1-6H3,(H,62,63,64)
InChIKeyHIFZVFQHOKPMBL-UHFFFAOYSA-N
XLogP15.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.02
LogP ≤ 515.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Methoxy-4-methylbenzo[e]isoindole-1,3-dione
CID 45484141
2-Ethynyl-5-[4-[4-(2-ethynyl-1,3-dioxo-4,6,7-triphenyl-isoindolin-5-yl)phenoxy]phenyl]-4,6,7-triphenyl-isoindoline-1,3-dione
CID 16129767
3,9-Bis(4-methoxyphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione
CID 102264400
2-Dodecyl-8,11-dimethoxy-7,12-bis(4-(trifluoromethyl)phenyl)-4,5,14,15-tetrahydro-1h-dinaphtho[2,1-e:1',2'-g]isoindole-1,3(2h)-dione
CID 129892631
Bpi-P-omeph
CID 162341978
6-Methoxy-4-[4-(trifluoromethoxy)phenyl]benzo[f]isoindole-1,3-dione
CID 19353253
4-(4-Fluorophenyl)-6-methoxy-9-methyl-2,3-dihydrobenzo[f]isoindol-1-one
CID 19353299
6-Methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
CID 19353304
4-(4-Fluorophenyl)-6-methoxy-2,3-dihydrobenzo[f]isoindol-1-one
CID 19353349
6-Methoxy-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydrobenzo[f]isoindol-1-one
CID 19353372
6-Methoxy-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrobenzo[f]isoindol-1-one
CID 19353373
4-(4-Fluorophenyl)-6-methoxybenzo[f]isoindole-1,3-dione
CID 19353389

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione (CID 162406327) is 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione is CCc1ccc(-c2c3c(c(-c4ccc(CC)cc4)c4c(-c5ccc(C(F)(F)F)cc5)c(-c5ccccc5)c(-c5ccc(OC)cc5)c(-c5ccc(C(C)(C)C)cc5)c24)C(=O)NC3=O)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The InChIKey is HIFZVFQHOKPMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48F3NO3/c1-7-34-14-18-37(19-15-34)49-51-47(40-24-30-43(31-25-40)58(59,60)61)45(36-12-10-9-11-13-36)46(41-26-32-44(65-6)33-27-41)48(39-22-28-42(29-23-39)57(3,4)5)52(51)50(38-20-16-35(8-2)17-21-38)54-53(49)55(63)62-56(54)64/h9-33H,7-8H2,1-6H3,(H,62,63,64).
What are the key properties of 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione has a molecular weight of 864.02 g/mol, XLogP of 15.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 162406327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).