2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C40H22F12N4O8 — CID 21022185

IUPAC2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESNc1cc(C(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(-c6cc(C(c7ccc(O)c(N)c7)(C(F)(F)F)C(F)(F)F)ccc6O)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C40H22F12N4O8/c41-37(42,43)35(38(44,45)46,15-1-5-27(57)23(53)9-15)17-3-7-29(59)25(11-17)55-31(61)19-13-21-22(14-20(19)32(55)62)34(64)56(33(21)63)26-12-18(4-8-30(26)60)36(39(47,48)49,40(50,51)52)16-2-6-28(58)24(54)10-16/h1-14,57-60H,53-54H2
InChIKeyOXNDFWZBHHRURJ-UHFFFAOYSA-N
MW914.61 g/mol
LogP6.70
Rot. Bonds6

About 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 21022185) has the molecular formula C40H22F12N4O8 and a molecular weight of 914.61 g/mol. Its IUPAC name is 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID21022185
Molecular FormulaC40H22F12N4O8
Molecular Weight914.61 g/mol
Exact Mass914.12
IUPAC Name2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESNc1cc(C(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(-c6cc(C(c7ccc(O)c(N)c7)(C(F)(F)F)C(F)(F)F)ccc6O)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C40H22F12N4O8/c41-37(42,43)35(38(44,45)46,15-1-5-27(57)23(53)9-15)17-3-7-29(59)25(11-17)55-31(61)19-13-21-22(14-20(19)32(55)62)34(64)56(33(21)63)26-12-18(4-8-30(26)60)36(39(47,48)49,40(50,51)52)16-2-6-28(58)24(54)10-16/h1-14,57-60H,53-54H2
InChIKeyOXNDFWZBHHRURJ-UHFFFAOYSA-N
XLogP6.70
TPSA211.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500914.61
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

2,6-Bis(2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 628572
N-(2-hydroxyphenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1117015
2-(1,3-dioxoisoindol-2-yl)-N-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 2853629
2-(2-Hydroxyphenyl)-5-[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1126512
2,2-Bis(3-(3-aminobenzoylamino)-4-hydroxyphenyl)hexafluoropropane
CID 13008422
5,5'-Carbonylbis[2-(2-hydroxy-4-methylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 2831558
5-(1,3-dioxoisoindol-2-yl)-1-N,3-N-bis(2-hydroxyphenyl)benzene-1,3-dicarboxamide
CID 3500672
4-(1,3-dihydroisoindol-2-ylmethyl)-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 25155163
N,N'-[Hexafluoroisopropylidenebis(6-hydroxy-3,1-phenylene)]bisphthalimide
CID 101779772
2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1230964
2,6-bis(2-hydroxy-5-methylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone
CID 1366088
3,3'-(1,3,5,7-tetraoxo-5,7-dihydropyrrolo[3,4-f]isoindole-2,6(1H,3H)-diyl)bis(4-hydroxybenzoic acid)
CID 3667921

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 21022185) is 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Nc1cc(C(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(-c6cc(C(c7ccc(O)c(N)c7)(C(F)(F)F)C(F)(F)F)ccc6O)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is OXNDFWZBHHRURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22F12N4O8/c41-37(42,43)35(38(44,45)46,15-1-5-27(57)23(53)9-15)17-3-7-29(59)25(11-17)55-31(61)19-13-21-22(14-20(19)32(55)62)34(64)56(33(21)63)26-12-18(4-8-30(26)60)36(39(47,48)49,40(50,51)52)16-2-6-28(58)24(54)10-16/h1-14,57-60H,53-54H2.
What are the key properties of 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 914.61 g/mol, XLogP of 6.70, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 21022185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).