2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione

C35H29F2NO2 — CID 171405662

IUPAC2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1cc(C)c(C=C2C(=O)c3cc(F)c(F)cc3C2=O)cc1C
InChIInChI=1S/C35H29F2NO2/c1-18-7-9-30-26(11-18)35(5,6)27-12-19(2)8-10-31(27)38(30)32-14-20(3)22(13-21(32)4)15-25-33(39)23-16-28(36)29(37)17-24(23)34(25)40/h7-17H,1-6H3
InChIKeyYOWFJHMPKGNUOX-UHFFFAOYSA-N
MW533.62 g/mol
LogP8.77
Rot. Bonds2

About 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 171405662) has the molecular formula C35H29F2NO2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID171405662
Molecular FormulaC35H29F2NO2
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1cc(C)c(C=C2C(=O)c3cc(F)c(F)cc3C2=O)cc1C
InChIInChI=1S/C35H29F2NO2/c1-18-7-9-30-26(11-18)35(5,6)27-12-19(2)8-10-31(27)38(30)32-14-20(3)22(13-21(32)4)15-25-33(39)23-16-28(36)29(37)17-24(23)34(25)40/h7-17H,1-6H3
InChIKeyYOWFJHMPKGNUOX-UHFFFAOYSA-N
XLogP8.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione (CID 171405662) is 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione is Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1cc(C)c(C=C2C(=O)c3cc(F)c(F)cc3C2=O)cc1C.
What is the InChIKey of 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is YOWFJHMPKGNUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2NO2/c1-18-7-9-30-26(11-18)35(5,6)27-12-19(2)8-10-31(27)38(30)32-14-20(3)22(13-21(32)4)15-25-33(39)23-16-28(36)29(37)17-24(23)34(25)40/h7-17H,1-6H3.
What are the key properties of 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 533.62 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-(2,7,9,9-tetramethylacridin-10-yl)phenyl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 171405662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).