tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)

C63H72F24N18O18 — CID 161484691

IUPACtris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)
SMILESCCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/3C11H12F5N3O3.3C10H12F3N3O3/c3*1-2-8-9(19(21)22)18(6-17-8)5-7(20)3-4-10(12,13)11(14,15)16;3*1-2-8-9(16(18)19)15(6-14-8)5-7(17)3-4-10(11,12)13/h3*6H,2-5H2,1H3;3*6H,2-5H2,1H3
InChIKeyWEVBYFIOCFIFAN-UHFFFAOYSA-N
MW1825.33 g/mol
LogP15.50
Rot. Bonds39

About tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)

tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one) (PubChem CID 161484691) has the molecular formula C63H72F24N18O18 and a molecular weight of 1825.33 g/mol. Its IUPAC name is tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one).

Molecular Properties

Compound Nametris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)
PubChem CID161484691
Molecular FormulaC63H72F24N18O18
Molecular Weight1825.33 g/mol
Exact Mass1824.49
IUPAC Nametris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)
SMILESCCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/3C11H12F5N3O3.3C10H12F3N3O3/c3*1-2-8-9(19(21)22)18(6-17-8)5-7(20)3-4-10(12,13)11(14,15)16;3*1-2-8-9(16(18)19)15(6-14-8)5-7(17)3-4-10(11,12)13/h3*6H,2-5H2,1H3;3*6H,2-5H2,1H3
InChIKeyWEVBYFIOCFIFAN-UHFFFAOYSA-N
XLogP15.50
TPSA468.18 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001825.33
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)?
The IUPAC name of tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one) (CID 161484691) is tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one).
What is the SMILES notation for tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)?
The canonical SMILES for tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one) is CCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)C(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-].CCc1ncn(CC(=O)CCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)?
The InChIKey is WEVBYFIOCFIFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H12F5N3O3.3C10H12F3N3O3/c3*1-2-8-9(19(21)22)18(6-17-8)5-7(20)3-4-10(12,13)11(14,15)16;3*1-2-8-9(16(18)19)15(6-14-8)5-7(17)3-4-10(11,12)13/h3*6H,2-5H2,1H3;3*6H,2-5H2,1H3.
What are the key properties of tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)?
tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one) has a molecular weight of 1825.33 g/mol, XLogP of 15.50, 39 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one) is sourced from PubChem (CID 161484691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).