[Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)

C88H112Cl2FeK2N12O12- — CID 139067894

IUPAC—
SMILESC1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.Cc1cnc[nH]1.Cc1cnc[nH]1.[Cl-].[Cl-].[Fe].[K+].[K].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.2C18H36N2O6.2C4H6N2.2ClH.Fe.2K/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20;2*1-4-2-5-3-6-4;;;;;/h1-28H;2*1-18H2;2*2-3H,1H3,(H,5,6);2*1H;;;/q;;;;;;;;;+1/p-2
InChIKeyHJPQANYSDZKAQN-UHFFFAOYSA-L
MW1734.88 g/mol
LogP-0.60
Rot. Bonds4

About [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)

[Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl) (PubChem CID 139067894) has the molecular formula C88H112Cl2FeK2N12O12- and a molecular weight of 1734.88 g/mol.

Molecular Properties

Compound Name[Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)
PubChem CID139067894
Molecular FormulaC88H112Cl2FeK2N12O12-
Molecular Weight1734.88 g/mol
Exact Mass1732.65
IUPAC Name—
SMILESC1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.Cc1cnc[nH]1.Cc1cnc[nH]1.[Cl-].[Cl-].[Fe].[K+].[K].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.2C18H36N2O6.2C4H6N2.2ClH.Fe.2K/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20;2*1-4-2-5-3-6-4;;;;;/h1-28H;2*1-18H2;2*2-3H,1H3,(H,5,6);2*1H;;;/q;;;;;;;;;+1/p-2
InChIKeyHJPQANYSDZKAQN-UHFFFAOYSA-L
XLogP-0.60
TPSA237.48 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001734.88
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Bis(1-methyl-1H-imidazole-kappaN^3^)(5,10,15,20-tetraphenylporphyrinato-kappa^4^N)iron(II)-1-methyl-1H-imidazole (1/2)
CID 139062005
(Cryptand-222)potassium (2-methylimidazolato)(meso-tetraphenylporphinato)ferrate(II)-2-methylimidazole-tetrahydrofuran (1/1/2)
CID 139062533
Bis(imidazole)(5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride chloroform disolvate
CID 139062894
4-(2-Phenylimidazo[1,2-a]pyridin-3-yl)morpholine
CID 139095137
[Fe(TPP)(2-MeHIm)]
CID 139116941
[FeOMTPP(2-MeHIm)2]Cl
CID 139119855
2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)
CID 139127893
[Mn(TpivPP)(1-EtIm)]CH2Cl2
CID 139166284
bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)
CID 139197584
[Fe(TPP)(NO)(1-MeIm)].CHCl3
CID 168337206
N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline
CID 157298433
1-benzyl-2,3-di(propan-2-yl)pyrrole;1,2-di(propan-2-yl)cyclohexene;5,6-di(propan-2-yl)-3,4-dihydro-2H-1,4-oxazine;4,5-di(propan-2-yl)-1H-imidazole;2,3-di(propan-2-yl)pyrazine;2,3-di(propan-2-yl)pyridine;2,3-di(propan-2-yl)-1H-pyrrole;5,6-di(propan-2-yl)-1,2,3,4-tetrahydropyridine;3,4-di(propan-2-yl)-1,2,5-thiadiazole;4-methyl-5,6-di(propan-2-yl)-2,3-dihydro-1,4-oxazine;1-methyl-2,3-di(propan-2-yl)pyrrole
CID 157408553

Frequently Asked Questions

What is the IUPAC name of [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)?
The IUPAC name of [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl) (CID 139067894) is not available.
What is the SMILES notation for [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)?
The canonical SMILES for [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl) is C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.Cc1cnc[nH]1.Cc1cnc[nH]1.[Cl-].[Cl-].[Fe].[K+].[K].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.
What is the InChIKey of [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)?
The InChIKey is HJPQANYSDZKAQN-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H28N4.2C18H36N2O6.2C4H6N2.2ClH.Fe.2K/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20;2*1-4-2-5-3-6-4;;;;;/h1-28H;2*1-18H2;2*2-3H,1H3,(H,5,6);2*1H;;;/q;;;;;;;;;+1/p-2.
What are the key properties of [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)?
[Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl) has a molecular weight of 1734.88 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl) is sourced from PubChem (CID 139067894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).