4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione

C49H36N2O8 — CID 144558576

IUPAC4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cc(O)ccc3C1=O)C2c1ccc(C#N)cc1.O=C1CCCC2=C1C(c1ccccc1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20N2O4.C23H16O4/c1-26(2)10-18-21(19(30)11-26)20(14-5-3-13(12-27)4-6-14)22-23(28-18)25(32)16-8-7-15(29)9-17(16)24(22)31;24-16-11-6-12-17-19(16)18(13-7-2-1-3-8-13)20-21(25)14-9-4-5-10-15(14)22(26)23(20)27-17/h3-9,20,28-29H,10-11H2,1-2H3;1-5,7-10,18H,6,11-12H2
InChIKeyGLRMCKSFRTVXGD-UHFFFAOYSA-N
MW780.83 g/mol
LogP8.07
Rot. Bonds2

About 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione

4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione (PubChem CID 144558576) has the molecular formula C49H36N2O8 and a molecular weight of 780.83 g/mol. Its IUPAC name is 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione.

Molecular Properties

Compound Name4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione
PubChem CID144558576
Molecular FormulaC49H36N2O8
Molecular Weight780.83 g/mol
Exact Mass780.25
IUPAC Name4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cc(O)ccc3C1=O)C2c1ccc(C#N)cc1.O=C1CCCC2=C1C(c1ccccc1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20N2O4.C23H16O4/c1-26(2)10-18-21(19(30)11-26)20(14-5-3-13(12-27)4-6-14)22-23(28-18)25(32)16-8-7-15(29)9-17(16)24(22)31;24-16-11-6-12-17-19(16)18(13-7-2-1-3-8-13)20-21(25)14-9-4-5-10-15(14)22(26)23(20)27-17/h3-9,20,28-29H,10-11H2,1-2H3;1-5,7-10,18H,6,11-12H2
InChIKeyGLRMCKSFRTVXGD-UHFFFAOYSA-N
XLogP8.07
TPSA167.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.83
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile
CID 144558580
4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile
CID 72949922
12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid
CID 144558558
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
4-(8,8-dimethyl-4,6,11-trioxo-1,5,7,9-tetrahydrochromeno[3,2-f]indazol-5-yl)benzonitrile
CID 118190708
12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione
CID 102197257
10-(4-chlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3430314
4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzamide
CID 72948644
ethyl 4-(7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl)benzoate
CID 3788909
4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide
CID 72948464
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589

Frequently Asked Questions

What is the IUPAC name of 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione?
The IUPAC name of 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione (CID 144558576) is 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione.
What is the SMILES notation for 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione?
The canonical SMILES for 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cc(O)ccc3C1=O)C2c1ccc(C#N)cc1.O=C1CCCC2=C1C(c1ccccc1)C1=C(O2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione?
The InChIKey is GLRMCKSFRTVXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4.C23H16O4/c1-26(2)10-18-21(19(30)11-26)20(14-5-3-13(12-27)4-6-14)22-23(28-18)25(32)16-8-7-15(29)9-17(16)24(22)31;24-16-11-6-12-17-19(16)18(13-7-2-1-3-8-13)20-21(25)14-9-4-5-10-15(14)22(26)23(20)27-17/h3-9,20,28-29H,10-11H2,1-2H3;1-5,7-10,18H,6,11-12H2.
What are the key properties of 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione?
4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione has a molecular weight of 780.83 g/mol, XLogP of 8.07, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione is sourced from PubChem (CID 144558576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).