4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone

C29H24Cl9N7O2 — CID 158128134

IUPAC4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESC.CC(=O)c1ccc(-c2nc(C)nc(C(Cl)(Cl)Cl)n2)cc1.CC(=O)c1ccc(C#N)cc1.Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H10Cl3N3O.C9H7NO.C6H3Cl6N3.CH4/c1-7(20)9-3-5-10(6-4-9)11-17-8(2)18-12(19-11)13(14,15)16;1-7(11)9-4-2-8(6-10)3-5-9;1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12;/h3-6H,1-2H3;2-5H,1H3;1H3;1H4
InChIKeyFSLAICVZQWDOHM-UHFFFAOYSA-N
MW821.63 g/mol
LogP10.11
Rot. Bonds3

About 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone

4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone (PubChem CID 158128134) has the molecular formula C29H24Cl9N7O2 and a molecular weight of 821.63 g/mol. Its IUPAC name is 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
PubChem CID158128134
Molecular FormulaC29H24Cl9N7O2
Molecular Weight821.63 g/mol
Exact Mass816.92
IUPAC Name4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESC.CC(=O)c1ccc(-c2nc(C)nc(C(Cl)(Cl)Cl)n2)cc1.CC(=O)c1ccc(C#N)cc1.Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H10Cl3N3O.C9H7NO.C6H3Cl6N3.CH4/c1-7(20)9-3-5-10(6-4-9)11-17-8(2)18-12(19-11)13(14,15)16;1-7(11)9-4-2-8(6-10)3-5-9;1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12;/h3-6H,1-2H3;2-5H,1H3;1H3;1H4
InChIKeyFSLAICVZQWDOHM-UHFFFAOYSA-N
XLogP10.11
TPSA135.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.63
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
The IUPAC name of 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone (CID 158128134) is 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone.
What is the SMILES notation for 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
The canonical SMILES for 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone is C.CC(=O)c1ccc(-c2nc(C)nc(C(Cl)(Cl)Cl)n2)cc1.CC(=O)c1ccc(C#N)cc1.Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
The InChIKey is FSLAICVZQWDOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3O.C9H7NO.C6H3Cl6N3.CH4/c1-7(20)9-3-5-10(6-4-9)11-17-8(2)18-12(19-11)13(14,15)16;1-7(11)9-4-2-8(6-10)3-5-9;1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12;/h3-6H,1-2H3;2-5H,1H3;1H3;1H4.
What are the key properties of 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone?
4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone has a molecular weight of 821.63 g/mol, XLogP of 10.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzonitrile;methane;2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone is sourced from PubChem (CID 158128134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).