9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C31H33BrFNO2 — CID 46503253

IUPAC9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(F)c(Br)c3)C3=C2CC(C)(C)CC3=O)cc1C
InChIInChI=1S/C31H33BrFNO2/c1-17-7-9-20(11-18(17)2)34-23-13-30(3,4)15-25(35)28(23)27(19-8-10-22(33)21(32)12-19)29-24(34)14-31(5,6)16-26(29)36/h7-12,27H,13-16H2,1-6H3
InChIKeyPPMMPZZTWODEJR-UHFFFAOYSA-N
MW550.51 g/mol
LogP8.10
Rot. Bonds2

About 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 46503253) has the molecular formula C31H33BrFNO2 and a molecular weight of 550.51 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID46503253
Molecular FormulaC31H33BrFNO2
Molecular Weight550.51 g/mol
Exact Mass549.17
IUPAC Name9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(F)c(Br)c3)C3=C2CC(C)(C)CC3=O)cc1C
InChIInChI=1S/C31H33BrFNO2/c1-17-7-9-20(11-18(17)2)34-23-13-30(3,4)15-25(35)28(23)27(19-8-10-22(33)21(32)12-19)29-24(34)14-31(5,6)16-26(29)36/h7-12,27H,13-16H2,1-6H3
InChIKeyPPMMPZZTWODEJR-UHFFFAOYSA-N
XLogP8.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 46503253) is 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(F)c(Br)c3)C3=C2CC(C)(C)CC3=O)cc1C.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is PPMMPZZTWODEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrFNO2/c1-17-7-9-20(11-18(17)2)34-23-13-30(3,4)15-25(35)28(23)27(19-8-10-22(33)21(32)12-19)29-24(34)14-31(5,6)16-26(29)36/h7-12,27H,13-16H2,1-6H3.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 550.51 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 46503253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).