4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile

C26H19NO4 — CID 72949922

IUPAC4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)c3ccccc3C1=O)C2c1ccc(C#N)cc1
InChIInChI=1S/C26H19NO4/c1-26(2)11-18(28)21-19(12-26)31-25-22(20(21)15-9-7-14(13-27)8-10-15)23(29)16-5-3-4-6-17(16)24(25)30/h3-10,20H,11-12H2,1-2H3
InChIKeyWFSIXUXPLJEAKK-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.65
Rot. Bonds1

About 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile

4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile (PubChem CID 72949922) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile
PubChem CID72949922
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)c3ccccc3C1=O)C2c1ccc(C#N)cc1
InChIInChI=1S/C26H19NO4/c1-26(2)11-18(28)21-19(12-26)31-25-22(20(21)15-9-7-14(13-27)8-10-15)23(29)16-5-3-4-6-17(16)24(25)30/h3-10,20H,11-12H2,1-2H3
InChIKeyWFSIXUXPLJEAKK-UHFFFAOYSA-N
XLogP4.65
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955850
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile?
The IUPAC name of 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile (CID 72949922) is 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile.
What is the SMILES notation for 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile?
The canonical SMILES for 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)c3ccccc3C1=O)C2c1ccc(C#N)cc1.
What is the InChIKey of 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile?
The InChIKey is WFSIXUXPLJEAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-26(2)11-18(28)21-19(12-26)31-25-22(20(21)15-9-7-14(13-27)8-10-15)23(29)16-5-3-4-6-17(16)24(25)30/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile?
4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile has a molecular weight of 409.44 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile is sourced from PubChem (CID 72949922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).