2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione

C33H25F2NO2 — CID 171405654

IUPAC2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(C)cc1C=C1C(=O)c2cc(F)c(F)cc2C1=O
InChIInChI=1S/C33H25F2NO2/c1-18-14-30(36-28-11-7-5-9-24(28)33(3,4)25-10-6-8-12-29(25)36)19(2)13-20(18)15-23-31(37)21-16-26(34)27(35)17-22(21)32(23)38/h5-17H,1-4H3
InChIKeyOILMPRYGLOCMRN-UHFFFAOYSA-N
MW505.56 g/mol
LogP8.15
Rot. Bonds2

About 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 171405654) has the molecular formula C33H25F2NO2 and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID171405654
Molecular FormulaC33H25F2NO2
Molecular Weight505.56 g/mol
Exact Mass505.19
IUPAC Name2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(C)cc1C=C1C(=O)c2cc(F)c(F)cc2C1=O
InChIInChI=1S/C33H25F2NO2/c1-18-14-30(36-28-11-7-5-9-24(28)33(3,4)25-10-6-8-12-29(25)36)19(2)13-20(18)15-23-31(37)21-16-26(34)27(35)17-22(21)32(23)38/h5-17H,1-4H3
InChIKeyOILMPRYGLOCMRN-UHFFFAOYSA-N
XLogP8.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 58.15
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-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione (CID 171405654) is 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione is Cc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(C)cc1C=C1C(=O)c2cc(F)c(F)cc2C1=O.
What is the InChIKey of 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is OILMPRYGLOCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2NO2/c1-18-14-30(36-28-11-7-5-9-24(28)33(3,4)25-10-6-8-12-29(25)36)19(2)13-20(18)15-23-31(37)21-16-26(34)27(35)17-22(21)32(23)38/h5-17H,1-4H3.
What are the key properties of 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 505.56 g/mol, XLogP of 8.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 171405654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).