hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)

C105H123Fe3N9O6 — CID 139135844

IUPAChexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)
SMILESCC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[Fe+2].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C10H14O.9C5H5N.3Fe/c6*1-10(2,3)8-6-4-5-7-9(8)11;9*1-2-4-6-5-3-1;;;/h6*4-7,11H,1-3H3;9*1-5H;;;/q;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyDOAZMFUIYUXYSE-UHFFFAOYSA-H
MW1774.73 g/mol
LogP22.07
Rot. Bonds

About hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)

hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine) (PubChem CID 139135844) has the molecular formula C105H123Fe3N9O6 and a molecular weight of 1774.73 g/mol. Its IUPAC name is hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine).

Molecular Properties

Compound Namehexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)
PubChem CID139135844
Molecular FormulaC105H123Fe3N9O6
Molecular Weight1774.73 g/mol
Exact Mass1773.76
IUPAC Namehexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)
SMILESCC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[Fe+2].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C10H14O.9C5H5N.3Fe/c6*1-10(2,3)8-6-4-5-7-9(8)11;9*1-2-4-6-5-3-1;;;/h6*4-7,11H,1-3H3;9*1-5H;;;/q;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyDOAZMFUIYUXYSE-UHFFFAOYSA-H
XLogP22.07
TPSA254.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.73
LogP ≤ 522.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methoxyphenyl)-1-[[4-[tris[4-[[4-(4-methoxyphenyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium tetrachloride
CID 177650523
2-[(26,27,28-Tripyridin-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl)oxy]pyridine
CID 15514514
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridin-2-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]pyridine
CID 57968081
3-Tert-butyl-2-(2,4-difluorophenoxy)pyridine;3-tert-butyl-2-(2,3-dimethylphenoxy)pyridine;2-tert-butyl-6-ethylpyridine;3-tert-butyl-2-(2-fluorophenoxy)pyridine;3-tert-butyl-2-(4-fluorophenoxy)pyridine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-phenylpyridine;2-tert-butyl-5-(trifluoromethyl)pyridine
CID 158769619
4-[3,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91576029
4,4,6,6-Tetrapyridin-2-yloxyspiro[1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
CID 101450386
4,4,6,6-Tetrapyridin-3-yloxyspiro[1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
CID 102199832
5,11,23-Trimethyl-17,29-bis(6-pyridin-2-yl-3-pyridinyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol
CID 137309359
Bis(4-(4-hydroxyphenyl)phenol);tetrakis(pyridine-4-carbonitrile)
CID 139038971
Hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
CID 139041926
Tetrakis(5-methylbenzene-1,3-diol);tetrakis(4-pyridin-4-ylpyridine)
CID 139041927

Frequently Asked Questions

What is the IUPAC name of hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)?
The IUPAC name of hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine) (CID 139135844) is hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine).
What is the SMILES notation for hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)?
The canonical SMILES for hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine) is CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[Fe+2].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)?
The InChIKey is DOAZMFUIYUXYSE-UHFFFAOYSA-H. The full InChI is InChI=1S/6C10H14O.9C5H5N.3Fe/c6*1-10(2,3)8-6-4-5-7-9(8)11;9*1-2-4-6-5-3-1;;;/h6*4-7,11H,1-3H3;9*1-5H;;;/q;;;;;;;;;;;;;;;3*+2/p-6.
What are the key properties of hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)?
hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine) has a molecular weight of 1774.73 g/mol, XLogP of 22.07, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine) is sourced from PubChem (CID 139135844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).