bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)

C74H58O10 — CID 173395381

IUPACbis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
SMILESCc1cccc(C(=O)C(=O)c2ccccc2)c1C.Cc1cccc(C(=O)C(=O)c2ccccc2)c1C.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C16H14O2.3C14H10O2/c2*1-11-7-6-10-14(12(11)2)16(18)15(17)13-8-4-3-5-9-13;3*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h2*3-10H,1-2H3;3*1-10H
InChIKeyNXBHBFUMUPDYTM-UHFFFAOYSA-N
MW1107.27 g/mol
LogP14.99
Rot. Bonds15

About bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)

bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione) (PubChem CID 173395381) has the molecular formula C74H58O10 and a molecular weight of 1107.27 g/mol. Its IUPAC name is bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione).

Molecular Properties

Compound Namebis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
PubChem CID173395381
Molecular FormulaC74H58O10
Molecular Weight1107.27 g/mol
Exact Mass1106.40
IUPAC Namebis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
SMILESCc1cccc(C(=O)C(=O)c2ccccc2)c1C.Cc1cccc(C(=O)C(=O)c2ccccc2)c1C.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C16H14O2.3C14H10O2/c2*1-11-7-6-10-14(12(11)2)16(18)15(17)13-8-4-3-5-9-13;3*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h2*3-10H,1-2H3;3*1-10H
InChIKeyNXBHBFUMUPDYTM-UHFFFAOYSA-N
XLogP14.99
TPSA170.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.27
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
CID 67422540
azane;1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
CID 67422539
4-(2,3-dimethylbenzoyl)benzoic acid
CID 175457920
2-(2-benzoylphenyl)-1-(2,3-dimethylphenyl)ethanone
CID 175001099
2,3-dimethylbenzoyl iodide
CID 87941796
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1-cyclopropyl-2-(2,3-dimethylphenyl)ethane-1,2-dione
CID 91616312
2,3-dimethylbenzamide;ethane
CID 143389789
1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
CID 135028802
1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione
CID 54447040
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)?
The IUPAC name of bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione) (CID 173395381) is bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione).
What is the SMILES notation for bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)?
The canonical SMILES for bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione) is Cc1cccc(C(=O)C(=O)c2ccccc2)c1C.Cc1cccc(C(=O)C(=O)c2ccccc2)c1C.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)?
The InChIKey is NXBHBFUMUPDYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14O2.3C14H10O2/c2*1-11-7-6-10-14(12(11)2)16(18)15(17)13-8-4-3-5-9-13;3*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h2*3-10H,1-2H3;3*1-10H.
What are the key properties of bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)?
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione) has a molecular weight of 1107.27 g/mol, XLogP of 14.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione) is sourced from PubChem (CID 173395381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).