N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt

C24H23Cl6CoN5O2-2 — CID 89331044

IUPACN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt
SMILESCCCCCC[NH-].O=C(Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1cc[c-]cc1.O=[Co]
InChIInChI=1S/C18H9Cl6N4O.C6H14N.Co.O/c19-17(20,21)15-26-13(27-16(28-15)18(22,23)24)10-6-8-12(9-7-10)25-14(29)11-4-2-1-3-5-11;1-2-3-4-5-6-7;;/h2-9H,(H,25,29);7H,2-6H2,1H3;;/q2*-1;;
InChIKeyYQMRWAKNGOSXQO-UHFFFAOYSA-N
MW685.13 g/mol
LogP8.74
Rot. Bonds7

About N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt (PubChem CID 89331044) has the molecular formula C24H23Cl6CoN5O2-2 and a molecular weight of 685.13 g/mol. Its IUPAC name is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt.

Molecular Properties

Compound NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt
PubChem CID89331044
Molecular FormulaC24H23Cl6CoN5O2-2
Molecular Weight685.13 g/mol
Exact Mass681.93
IUPAC NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt
SMILESCCCCCC[NH-].O=C(Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1cc[c-]cc1.O=[Co]
InChIInChI=1S/C18H9Cl6N4O.C6H14N.Co.O/c19-17(20,21)15-26-13(27-16(28-15)18(22,23)24)10-6-8-12(9-7-10)25-14(29)11-4-2-1-3-5-11;1-2-3-4-5-6-7;;/h2-9H,(H,25,29);7H,2-6H2,1H3;;/q2*-1;;
InChIKeyYQMRWAKNGOSXQO-UHFFFAOYSA-N
XLogP8.74
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
CID 59816434
N-[4-(6-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hexylbenzamide
CID 42658273
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
CID 11297013
4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide
CID 4958813
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
4-(decanoylamino)-N-(2,6-dichlorophenyl)benzamide
CID 46501979
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt?
The IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt (CID 89331044) is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt.
What is the SMILES notation for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt?
The canonical SMILES for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt is CCCCCC[NH-].O=C(Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1cc[c-]cc1.O=[Co].
What is the InChIKey of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt?
The InChIKey is YQMRWAKNGOSXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl6N4O.C6H14N.Co.O/c19-17(20,21)15-26-13(27-16(28-15)18(22,23)24)10-6-8-12(9-7-10)25-14(29)11-4-2-1-3-5-11;1-2-3-4-5-6-7;;/h2-9H,(H,25,29);7H,2-6H2,1H3;;/q2*-1;;.
What are the key properties of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt?
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt has a molecular weight of 685.13 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide;hexylazanide;oxocobalt is sourced from PubChem (CID 89331044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).