tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)

C99H111Fe3N9O6 — CID 139135843

IUPACtris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Fe+2].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C9H12O.9C5H5N.3Fe/c6*1-7(2)8-5-3-4-6-9(8)10;9*1-2-4-6-5-3-1;;;/h6*3-7,10H,1-2H3;9*1-5H;;;/q;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyJWZONQYFQBGNON-UHFFFAOYSA-H
MW1690.57 g/mol
LogP21.03
Rot. Bonds6

About tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)

tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine) (PubChem CID 139135843) has the molecular formula C99H111Fe3N9O6 and a molecular weight of 1690.57 g/mol. Its IUPAC name is tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine).

Molecular Properties

Compound Nametris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)
PubChem CID139135843
Molecular FormulaC99H111Fe3N9O6
Molecular Weight1690.57 g/mol
Exact Mass1689.67
IUPAC Nametris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Fe+2].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C9H12O.9C5H5N.3Fe/c6*1-7(2)8-5-3-4-6-9(8)10;9*1-2-4-6-5-3-1;;;/h6*3-7,10H,1-2H3;9*1-5H;;;/q;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyJWZONQYFQBGNON-UHFFFAOYSA-H
XLogP21.03
TPSA254.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.57
LogP ≤ 521.03
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

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
(1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-2-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-4-ylpenta-1,4-dien-3-one;(1E,4E)-1-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 157487019
5-(4-Butylphenyl)-2-(trifluoromethoxy)pyridine;5-(4-ethylphenyl)-2-(trifluoromethoxy)pyridine;5-(4-pentylphenyl)-2-(trifluoromethoxy)pyridine;5-(4-propylphenyl)-2-(trifluoromethoxy)pyridine
CID 173372486
5-(4-Butylcyclohexyl)-2-(trifluoromethoxy)pyridine;5-(4-ethylcyclohexyl)-2-(trifluoromethoxy)pyridine;5-(4-pentylcyclohexyl)-2-(trifluoromethoxy)pyridine;5-(4-propylcyclohexyl)-2-(trifluoromethoxy)pyridine
CID 173378049
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(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
CID 139037238
Bis(4-(4-hydroxyphenyl)phenol);tetrakis(pyridine-4-carbonitrile)
CID 139038971
Orcinol:4,4-Bipyridyl
CID 139041925
Hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
CID 139041926

Frequently Asked Questions

What is the IUPAC name of tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)?
The IUPAC name of tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine) (CID 139135843) is tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine).
What is the SMILES notation for tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)?
The canonical SMILES for tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine) is CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Fe+2].[Fe+2].[Fe+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)?
The InChIKey is JWZONQYFQBGNON-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H12O.9C5H5N.3Fe/c6*1-7(2)8-5-3-4-6-9(8)10;9*1-2-4-6-5-3-1;;;/h6*3-7,10H,1-2H3;9*1-5H;;;/q;;;;;;;;;;;;;;;3*+2/p-6.
What are the key properties of tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)?
tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine) has a molecular weight of 1690.57 g/mol, XLogP of 21.03, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine) is sourced from PubChem (CID 139135843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).