9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane

C28H31NO — CID 169270874

IUPAC9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
SMILESCC.Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C26H25NO.C2H6/c1-16-8-10-18(11-9-16)23-24-19-7-5-4-6-17(19)12-13-20(24)27-21-14-26(2,3)15-22(28)25(21)23;1-2/h4-13,23,27H,14-15H2,1-3H3;1-2H3
InChIKeyKTQYLHBRPNGEJC-UHFFFAOYSA-N
MW397.56 g/mol
LogP7.38
Rot. Bonds1

About 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane

9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane (PubChem CID 169270874) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane.

Molecular Properties

Compound Name9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
PubChem CID169270874
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Name9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
SMILESCC.Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C26H25NO.C2H6/c1-16-8-10-18(11-9-16)23-24-19-7-5-4-6-17(19)12-13-20(24)27-21-14-26(2,3)15-22(28)25(21)23;1-2/h4-13,23,27H,14-15H2,1-3H3;1-2H3
InChIKeyKTQYLHBRPNGEJC-UHFFFAOYSA-N
XLogP7.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane with MolForge

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Related Compounds

12-[4-(hydroxymethyl)phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269525
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 2945972
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 40871248
12-[3-methoxy-4-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 137346460
12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269526
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336
7-(4-aminophenyl)-10,10-dimethyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 14171492
[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate
CID 155490789
12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one
CID 139235282

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane?
The IUPAC name of 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane (CID 169270874) is 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane.
What is the SMILES notation for 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane?
The canonical SMILES for 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane is CC.Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1.
What is the InChIKey of 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane?
The InChIKey is KTQYLHBRPNGEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO.C2H6/c1-16-8-10-18(11-9-16)23-24-19-7-5-4-6-17(19)12-13-20(24)27-21-14-26(2,3)15-22(28)25(21)23;1-2/h4-13,23,27H,14-15H2,1-3H3;1-2H3.
What are the key properties of 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane?
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane has a molecular weight of 397.56 g/mol, XLogP of 7.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane is sourced from PubChem (CID 169270874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).