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

C29H29BrFNO2 — CID 22333817

IUPAC9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc(F)c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIInChI=1S/C29H29BrFNO2/c1-28(2)13-21-26(23(33)15-28)25(17-8-10-18(30)11-9-17)27-22(14-29(3,4)16-24(27)34)32(21)20-7-5-6-19(31)12-20/h5-12,25H,13-16H2,1-4H3
InChIKeyPBFOPQRWSZHKHC-UHFFFAOYSA-N
MW522.46 g/mol
LogP7.48
Rot. Bonds2

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

9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 22333817) has the molecular formula C29H29BrFNO2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID22333817
Molecular FormulaC29H29BrFNO2
Molecular Weight522.46 g/mol
Exact Mass521.14
IUPAC Name9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc(F)c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIInChI=1S/C29H29BrFNO2/c1-28(2)13-21-26(23(33)15-28)25(17-8-10-18(30)11-9-17)27-22(14-29(3,4)16-24(27)34)32(21)20-7-5-6-19(31)12-20/h5-12,25H,13-16H2,1-4H3
InChIKeyPBFOPQRWSZHKHC-UHFFFAOYSA-N
XLogP7.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 22333817) is 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)N(c1cccc(F)c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is PBFOPQRWSZHKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFNO2/c1-28(2)13-21-26(23(33)15-28)25(17-8-10-18(30)11-9-17)27-22(14-29(3,4)16-24(27)34)32(21)20-7-5-6-19(31)12-20/h5-12,25H,13-16H2,1-4H3.
What are the key properties of 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 522.46 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-10-(3-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 22333817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).