chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate

C34H54CrF6N3O6P — CID 139154339

IUPACchromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.F[P-](F)(F)(F)(F)F.[Cr+2]
InChIInChI=1S/C12H16N3O2.2C11H20O2.Cr.F6P/c1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;1-7(2,3,4,5)6/h5-8H,1-4H3;2*7,12H,1-6H3;;/q+1;;;+2;-1/p-2/b;2*8-7-;;
InChIKeyZJYUZXZLQISCPS-OXJOZFAVSA-L
MW797.78 g/mol
LogP8.85
Rot. Bonds3

About chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate

chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate (PubChem CID 139154339) has the molecular formula C34H54CrF6N3O6P and a molecular weight of 797.78 g/mol. Its IUPAC name is chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate.

Molecular Properties

Compound Namechromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate
PubChem CID139154339
Molecular FormulaC34H54CrF6N3O6P
Molecular Weight797.78 g/mol
Exact Mass797.31
IUPAC Namechromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.F[P-](F)(F)(F)(F)F.[Cr+2]
InChIInChI=1S/C12H16N3O2.2C11H20O2.Cr.F6P/c1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;1-7(2,3,4,5)6/h5-8H,1-4H3;2*7,12H,1-6H3;;/q+1;;;+2;-1/p-2/b;2*8-7-;;
InChIKeyZJYUZXZLQISCPS-OXJOZFAVSA-L
XLogP8.85
TPSA139.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate?
The IUPAC name of chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate (CID 139154339) is chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate.
What is the SMILES notation for chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate?
The canonical SMILES for chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate is CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.F[P-](F)(F)(F)(F)F.[Cr+2].
What is the InChIKey of chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate?
The InChIKey is ZJYUZXZLQISCPS-OXJOZFAVSA-L. The full InChI is InChI=1S/C12H16N3O2.2C11H20O2.Cr.F6P/c1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;1-7(2,3,4,5)6/h5-8H,1-4H3;2*7,12H,1-6H3;;/q+1;;;+2;-1/p-2/b;2*8-7-;;.
What are the key properties of chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate?
chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate has a molecular weight of 797.78 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(2+);4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);hexafluorophosphate is sourced from PubChem (CID 139154339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).