chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide

C38H48CrI3N6O2 — CID 139142976

IUPACchromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide
SMILESCC(C)(C)c1cc(/N=N/c2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/N=N\c2ccccn2)c([O-])c(C(C)(C)C)c1.I[I-]I.[Cr+3]
InChIInChI=1S/2C19H25N3O.Cr.I3/c2*1-18(2,3)13-11-14(19(4,5)6)17(23)15(12-13)21-22-16-9-7-8-10-20-16;;1-3-2/h2*7-12,23H,1-6H3;;/q;;+3;-1/p-2/b22-21+;22-21-;;
InChIKeyKYUPWJLBPGVMHH-GPPSPXOQSA-L
MW1053.55 g/mol
LogP9.10
Rot. Bonds4

About chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide

chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide (PubChem CID 139142976) has the molecular formula C38H48CrI3N6O2 and a molecular weight of 1053.55 g/mol. Its IUPAC name is chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide.

Molecular Properties

Compound Namechromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide
PubChem CID139142976
Molecular FormulaC38H48CrI3N6O2
Molecular Weight1053.55 g/mol
Exact Mass1053.04
IUPAC Namechromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide
SMILESCC(C)(C)c1cc(/N=N/c2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/N=N\c2ccccn2)c([O-])c(C(C)(C)C)c1.I[I-]I.[Cr+3]
InChIInChI=1S/2C19H25N3O.Cr.I3/c2*1-18(2,3)13-11-14(19(4,5)6)17(23)15(12-13)21-22-16-9-7-8-10-20-16;;1-3-2/h2*7-12,23H,1-6H3;;/q;;+3;-1/p-2/b22-21+;22-21-;;
InChIKeyKYUPWJLBPGVMHH-GPPSPXOQSA-L
XLogP9.10
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.55
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-Ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate
CID 139127174
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128
2,4-Ditert-butyl-6-phenylazanidylphenolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139133130
2,4-Ditert-butyl-6-phenylazanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135938
2,4-Ditert-butyl-6-(3,5-dichlorophenyl)azanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135939
2,4-Ditert-butyl-6-(3,5-ditert-butylphenyl)azanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135941
Bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium
CID 139136017
Manganese(2+);bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140410
Nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140411
Bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);molybdenum;bis(oxygen(2-))
CID 139142974
Chromium(2+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate)
CID 139142975
Bis(3,5-ditert-butylbenzene-1,2-diolate);bis(phenyl(pyridin-2-yl)diazene);bis(platinum(2+))
CID 139149563

Frequently Asked Questions

What is the IUPAC name of chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide?
The IUPAC name of chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide (CID 139142976) is chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide.
What is the SMILES notation for chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide?
The canonical SMILES for chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide is CC(C)(C)c1cc(/N=N/c2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/N=N\c2ccccn2)c([O-])c(C(C)(C)C)c1.I[I-]I.[Cr+3].
What is the InChIKey of chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide?
The InChIKey is KYUPWJLBPGVMHH-GPPSPXOQSA-L. The full InChI is InChI=1S/2C19H25N3O.Cr.I3/c2*1-18(2,3)13-11-14(19(4,5)6)17(23)15(12-13)21-22-16-9-7-8-10-20-16;;1-3-2/h2*7-12,23H,1-6H3;;/q;;+3;-1/p-2/b22-21+;22-21-;;.
What are the key properties of chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide?
chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide has a molecular weight of 1053.55 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide is sourced from PubChem (CID 139142976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).