8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C22H4ClF23N2O4 — CID 88888919

IUPAC8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2c(Cl)c3c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(=O)n1CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H4ClF23N2O4/c23-8-5-3(9(49)47(11(5)51)1-13(24,25)16(30,31)20(38,39)40)7(15(28,29)18(34,35)19(36,37)22(44,45)46)4-6(8)12(52)48(10(4)50)2-14(26,27)17(32,33)21(41,42)43/h1-2H2
InChIKeyYDQBOYFBLDXFOA-UHFFFAOYSA-N
MW832.69 g/mol
LogP7.16
Rot. Bonds9

About 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 88888919) has the molecular formula C22H4ClF23N2O4 and a molecular weight of 832.69 g/mol. Its IUPAC name is 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID88888919
Molecular FormulaC22H4ClF23N2O4
Molecular Weight832.69 g/mol
Exact Mass831.95
IUPAC Name8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2c(Cl)c3c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(=O)n1CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H4ClF23N2O4/c23-8-5-3(9(49)47(11(5)51)1-13(24,25)16(30,31)20(38,39)40)7(15(28,29)18(34,35)19(36,37)22(44,45)46)4-6(8)12(52)48(10(4)50)2-14(26,27)17(32,33)21(41,42)43/h1-2H2
InChIKeyYDQBOYFBLDXFOA-UHFFFAOYSA-N
XLogP7.16
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.69
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 88888919) is 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2c(Cl)c3c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(=O)n1CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is YDQBOYFBLDXFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H4ClF23N2O4/c23-8-5-3(9(49)47(11(5)51)1-13(24,25)16(30,31)20(38,39)40)7(15(28,29)18(34,35)19(36,37)22(44,45)46)4-6(8)12(52)48(10(4)50)2-14(26,27)17(32,33)21(41,42)43/h1-2H2.
What are the key properties of 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 832.69 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,6-bis(2,2,3,3,4,4,4-heptafluorobutyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 88888919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).