tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))

C81H90Fe2N12 — CID 139181263

IUPACtris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))
SMILESCCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.[Fe+3].[Fe+3]
InChIInChI=1S/3C27H30N4.2Fe/c3*1-5-20-16-30-26(24(20)7-3)12-22-10-18(14-28-22)9-19-11-23(29-15-19)13-27-25(8-4)21(6-2)17-31-27;;/h3*10-17H,5-9H2,1-4H3;;/q3*-2;2*+3/b3*22-12-,27-13-;;
InChIKeyGZJUQNQDCHCYGY-GKZFZBAQSA-N
MW1343.38 g/mol
LogP17.58
Rot. Bonds24

About tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))

tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)) (PubChem CID 139181263) has the molecular formula C81H90Fe2N12 and a molecular weight of 1343.38 g/mol. Its IUPAC name is tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)).

Molecular Properties

Compound Nametris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))
PubChem CID139181263
Molecular FormulaC81H90Fe2N12
Molecular Weight1343.38 g/mol
Exact Mass1342.61
IUPAC Nametris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))
SMILESCCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.[Fe+3].[Fe+3]
InChIInChI=1S/3C27H30N4.2Fe/c3*1-5-20-16-30-26(24(20)7-3)12-22-10-18(14-28-22)9-19-11-23(29-15-19)13-27-25(8-4)21(6-2)17-31-27;;/h3*10-17H,5-9H2,1-4H3;;/q3*-2;2*+3/b3*22-12-,27-13-;;
InChIKeyGZJUQNQDCHCYGY-GKZFZBAQSA-N
XLogP17.58
TPSA158.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001343.38
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))?
The IUPAC name of tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)) (CID 139181263) is tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)).
What is the SMILES notation for tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))?
The canonical SMILES for tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)) is CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.[Fe+3].[Fe+3].
What is the InChIKey of tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))?
The InChIKey is GZJUQNQDCHCYGY-GKZFZBAQSA-N. The full InChI is InChI=1S/3C27H30N4.2Fe/c3*1-5-20-16-30-26(24(20)7-3)12-22-10-18(14-28-22)9-19-11-23(29-15-19)13-27-25(8-4)21(6-2)17-31-27;;/h3*10-17H,5-9H2,1-4H3;;/q3*-2;2*+3/b3*22-12-,27-13-;;.
What are the key properties of tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))?
tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)) has a molecular weight of 1343.38 g/mol, XLogP of 17.58, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+)) is sourced from PubChem (CID 139181263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).