2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C75H56F6N4O10S — CID 18737318

IUPAC2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCC(=O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccccc4)(c4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(c7cc(C)c(N(C)C)cc7C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)c(C)c4)c4ccccc4C)cc2C)C3=O)cc1C(C)=O
InChIInChI=1S/C75H56F6N4O10S/c1-39-15-13-14-18-61(39)72(46-16-11-10-12-17-46,48-22-30-63(41(3)32-48)84-67(89)56-28-24-52(38-60(56)71(84)93)96(94,95)51-23-27-53(44(6)86)57(37-51)45(7)87)47-21-29-62(40(2)31-47)83-66(88)54-25-19-49(35-58(54)69(83)91)73(74(76,77)78,75(79,80)81)50-20-26-55-59(36-50)70(92)85(68(55)90)65-34-42(4)64(82(8)9)33-43(65)5/h10-38H,1-9H3
InChIKeySLCIODWFJUQXGJ-UHFFFAOYSA-N
MW1319.35 g/mol
LogP14.73
Rot. Bonds14

About 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 18737318) has the molecular formula C75H56F6N4O10S and a molecular weight of 1319.35 g/mol. Its IUPAC name is 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID18737318
Molecular FormulaC75H56F6N4O10S
Molecular Weight1319.35 g/mol
Exact Mass1318.36
IUPAC Name2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCC(=O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccccc4)(c4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(c7cc(C)c(N(C)C)cc7C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)c(C)c4)c4ccccc4C)cc2C)C3=O)cc1C(C)=O
InChIInChI=1S/C75H56F6N4O10S/c1-39-15-13-14-18-61(39)72(46-16-11-10-12-17-46,48-22-30-63(41(3)32-48)84-67(89)56-28-24-52(38-60(56)71(84)93)96(94,95)51-23-27-53(44(6)86)57(37-51)45(7)87)47-21-29-62(40(2)31-47)83-66(88)54-25-19-49(35-58(54)69(83)91)73(74(76,77)78,75(79,80)81)50-20-26-55-59(36-50)70(92)85(68(55)90)65-34-42(4)64(82(8)9)33-43(65)5/h10-38H,1-9H3
InChIKeySLCIODWFJUQXGJ-UHFFFAOYSA-N
XLogP14.73
TPSA183.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.35
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

5-[4-[2-[4-(3,4-diacetylphenoxy)phenyl]propan-2-yl]phenoxy]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]isoindole-1,3-dione
CID 20758450
2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 139771826
2-[4-(dimethylamino)phenyl]-5-[2-[2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 18737334
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
CID 170081650
3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 2262954
5-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]sulfonyl-2-(2-phenylphenyl)isoindole-1,3-dione
CID 3108912
methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7201050
3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
CID 144909708
2-[4-[4-[5-[2-[2-[4-[4-[5-[2-[2-[4-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]sulfonylphenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 88977835
5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione
CID 59992712
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
CID 21433196

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 18737318) is 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-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-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is CC(=O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccccc4)(c4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(c7cc(C)c(N(C)C)cc7C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)c(C)c4)c4ccccc4C)cc2C)C3=O)cc1C(C)=O.
What is the InChIKey of 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is SLCIODWFJUQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H56F6N4O10S/c1-39-15-13-14-18-61(39)72(46-16-11-10-12-17-46,48-22-30-63(41(3)32-48)84-67(89)56-28-24-52(38-60(56)71(84)93)96(94,95)51-23-27-53(44(6)86)57(37-51)45(7)87)47-21-29-62(40(2)31-47)83-66(88)54-25-19-49(35-58(54)69(83)91)73(74(76,77)78,75(79,80)81)50-20-26-55-59(36-50)70(92)85(68(55)90)65-34-42(4)64(82(8)9)33-43(65)5/h10-38H,1-9H3.
What are the key properties of 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 1319.35 g/mol, XLogP of 14.73, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[5-(3,4-diacetylphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-(2-methylphenyl)-phenylmethyl]-2-methylphenyl]-5-[2-[2-[4-(dimethylamino)-2,5-dimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 18737318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).