5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione

C47H24F6N2O4 — CID 13431774

IUPAC5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3cccc(C#Cc5ccccc5)c3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C47H24F6N2O4/c48-46(49,50)45(47(51,52)53,33-21-23-37-39(27-33)43(58)54(41(37)56)35-15-7-13-31(25-35)19-17-29-9-3-1-4-10-29)34-22-24-38-40(28-34)44(59)55(42(38)57)36-16-8-14-32(26-36)20-18-30-11-5-2-6-12-30/h1-16,21-28H
InChIKeyXGNLDFLDLZJPHZ-UHFFFAOYSA-N
MW794.71 g/mol
LogP9.50
Rot. Bonds4

About 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione

5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione (PubChem CID 13431774) has the molecular formula C47H24F6N2O4 and a molecular weight of 794.71 g/mol. Its IUPAC name is 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
PubChem CID13431774
Molecular FormulaC47H24F6N2O4
Molecular Weight794.71 g/mol
Exact Mass794.16
IUPAC Name5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3cccc(C#Cc5ccccc5)c3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C47H24F6N2O4/c48-46(49,50)45(47(51,52)53,33-21-23-37-39(27-33)43(58)54(41(37)56)35-15-7-13-31(25-35)19-17-29-9-3-1-4-10-29)34-22-24-38-40(28-34)44(59)55(42(38)57)36-16-8-14-32(26-36)20-18-30-11-5-2-6-12-30/h1-16,21-28H
InChIKeyXGNLDFLDLZJPHZ-UHFFFAOYSA-N
XLogP9.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.71
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(1,3-Dioxoisoindol-2-yl)phenyl]diselanyl]phenyl]isoindole-1,3-dione
CID 155531138
N,N'-(Methylenedi-p-phenylene)diphthalimide
CID 261847
2-(2-Methylphenyl)-5-[2-(2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1039704
2-[1-[2-(1,3-Dioxoisoindol-2-yl)-9,10-dioxo-anthracen-1-yl]-9,10-dioxo-anthracen-2-yl]isoindole-1,3-dione
CID 271598
5,5'-carbonylbis[2-(3-acetylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1039702
5,5'-carbonylbis[2-(3,4-dimethylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 2832507
2-Naphthalen-1-yl-5-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
CID 2831544
2,6-bis(3-benzoylphenyl)-4,4a,8,8a-tetrahydro-4,8-ethenopyrrolo[3,4-f]isoindole-1,3,5,7(2H,3aH,6H,7aH)-tetraone
CID 3884428
1H-Isoindole-1,3(2H)-dione, 5,5'-carbonylbis[2-(4-acetylphenyl)-
CID 1380691
5,5'-carbonylbis[2-(2-biphenylyl)-1H-isoindole-1,3(2H)-dione]
CID 2832552
2,6-bis{5-methyl-2-[(4-methylphenyl)diazenyl]phenyl}pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone
CID 2851149
5,5'-carbonylbis[2-(3-methylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1097516

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione (CID 13431774) is 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3cccc(C#Cc5ccccc5)c3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione?
The InChIKey is XGNLDFLDLZJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24F6N2O4/c48-46(49,50)45(47(51,52)53,33-21-23-37-39(27-33)43(58)54(41(37)56)35-15-7-13-31(25-35)19-17-29-9-3-1-4-10-29)34-22-24-38-40(28-34)44(59)55(42(38)57)36-16-8-14-32(26-36)20-18-30-11-5-2-6-12-30/h1-16,21-28H.
What are the key properties of 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione?
5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione has a molecular weight of 794.71 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1,3-dioxo-2-[3-(2-phenylethynyl)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 13431774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).