(2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate

C21H17NO2 — CID 91350654

IUPAC(2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate
SMILES[2H]c1c([2H])c([2H])c(OC(=O)C2=C3CC=CC=C3N(C([2H])([2H])[2H])c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C21H17NO2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15/h2-11,13-14H,12H2,1H3/i1D3,2D,3D,4D,9D,10D
InChIKeyDWDUODYMGICEML-APMHETRYSA-N
MW323.42 g/mol
LogP4.34
Rot. Bonds3

About (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate

(2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate (PubChem CID 91350654) has the molecular formula C21H17NO2 and a molecular weight of 323.42 g/mol. Its IUPAC name is (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate
PubChem CID91350654
Molecular FormulaC21H17NO2
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name(2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate
SMILES[2H]c1c([2H])c([2H])c(OC(=O)C2=C3CC=CC=C3N(C([2H])([2H])[2H])c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C21H17NO2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15/h2-11,13-14H,12H2,1H3/i1D3,2D,3D,4D,9D,10D
InChIKeyDWDUODYMGICEML-APMHETRYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentadeuteriophenyl) 10-methyl-1H-acridine-9-carboxylate
CID 91427743
10-(trideuteriomethyl)-1H-acridine-9-carboxylic acid
CID 90690422
methyl 10-methyl-1H-acridine-9-carboxylate
CID 22476889
10-methyl-9-phenyl-1H-acridine
CID 91525985
10-methyl-1H-acridine-9-carbonitrile
CID 91212501
4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid
CID 91016673
(2S)-N-[4-(10-methyl-1H-acridin-9-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 69434786
diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67223885
dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67225475
6-oxo-1,5-dihydrobenzo[c][1]benzazepine-11-carboxylic acid
CID 70384843
dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653
N-methyl-4-[2-(trideuteriomethoxy)phenyl]piperazine-1-carboxamide
CID 112758522

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate?
The IUPAC name of (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate (CID 91350654) is (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate is [2H]c1c([2H])c([2H])c(OC(=O)C2=C3CC=CC=C3N(C([2H])([2H])[2H])c3ccccc32)c([2H])c1[2H].
What is the InChIKey of (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate?
The InChIKey is DWDUODYMGICEML-APMHETRYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15/h2-11,13-14H,12H2,1H3/i1D3,2D,3D,4D,9D,10D.
What are the key properties of (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate?
(2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentadeuteriophenyl) 10-(trideuteriomethyl)-1H-acridine-9-carboxylate is sourced from PubChem (CID 91350654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).