9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C29H30ClNO2 — CID 22117821

IUPAC9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)c(-c2ccccc2)c1
InChIInChI=1S/C29H30ClNO2/c1-28(2)13-21-26(23(32)15-28)25(27-22(31-21)14-29(3,4)16-24(27)33)18-10-11-20(30)19(12-18)17-8-6-5-7-9-17/h5-12,25,31H,13-16H2,1-4H3
InChIKeyVMBIJPQDOLTMHE-UHFFFAOYSA-N
MW460.02 g/mol
LogP6.98
Rot. Bonds2

About 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 22117821) has the molecular formula C29H30ClNO2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID22117821
Molecular FormulaC29H30ClNO2
Molecular Weight460.02 g/mol
Exact Mass459.20
IUPAC Name9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)c(-c2ccccc2)c1
InChIInChI=1S/C29H30ClNO2/c1-28(2)13-21-26(23(32)15-28)25(27-22(31-21)14-29(3,4)16-24(27)33)18-10-11-20(30)19(12-18)17-8-6-5-7-9-17/h5-12,25,31H,13-16H2,1-4H3
InChIKeyVMBIJPQDOLTMHE-UHFFFAOYSA-N
XLogP6.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3,4-difluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117846
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
9-(1-benzyl-2,2,4-trimethylquinolin-6-yl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 91670571
10-(4-chlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3430314
2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetic acid
CID 126077067
3,3,6,6-tetramethyl-9-[3-(trifluoromethyl)phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 1147848
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
9-[5-(2-chlorophenyl)furan-2-yl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 983377
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23775565
9-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 91670572
benzyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3091121

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 22117821) is 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)c(-c2ccccc2)c1.
What is the InChIKey of 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is VMBIJPQDOLTMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO2/c1-28(2)13-21-26(23(32)15-28)25(27-22(31-21)14-29(3,4)16-24(27)33)18-10-11-20(30)19(12-18)17-8-6-5-7-9-17/h5-12,25,31H,13-16H2,1-4H3.
What are the key properties of 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 460.02 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 22117821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).