acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)

C34H33F6FeN11O6S2 — CID 139204103

IUPACacetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)
SMILESC/C(=N/N(C)c1nc2ccccc2[nH]1)c1ccccn1.C/C(=N\N(C)c1nc2ccccc2[nH]1)c1ccccn1.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/2C15H15N5.C2H3N.2CHF3O3S.Fe/c2*1-11(12-7-5-6-10-16-12)19-20(2)15-17-13-8-3-4-9-14(13)18-15;1-2-3;2*2-1(3,4)8(5,6)7;/h2*3-10H,1-2H3,(H,17,18);1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b19-11+;19-11-;;;;
InChIKeyVVTYRGSHLPHLPR-RXFFYEEYSA-L
MW925.68 g/mol
LogP6.27
Rot. Bonds6

About acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)

acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate) (PubChem CID 139204103) has the molecular formula C34H33F6FeN11O6S2 and a molecular weight of 925.68 g/mol. Its IUPAC name is acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)
PubChem CID139204103
Molecular FormulaC34H33F6FeN11O6S2
Molecular Weight925.68 g/mol
Exact Mass925.13
IUPAC Nameacetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)
SMILESC/C(=N/N(C)c1nc2ccccc2[nH]1)c1ccccn1.C/C(=N\N(C)c1nc2ccccc2[nH]1)c1ccccn1.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/2C15H15N5.C2H3N.2CHF3O3S.Fe/c2*1-11(12-7-5-6-10-16-12)19-20(2)15-17-13-8-3-4-9-14(13)18-15;1-2-3;2*2-1(3,4)8(5,6)7;/h2*3-10H,1-2H3,(H,17,18);1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b19-11+;19-11-;;;;
InChIKeyVVTYRGSHLPHLPR-RXFFYEEYSA-L
XLogP6.27
TPSA252.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)
CID 139155466
tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)
CID 139155467
copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)
CID 139204101
bis(acetonitrile);N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;iron(3+);bis(trifluoromethanesulfonate)
CID 168343660

Frequently Asked Questions

What is the IUPAC name of acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate) (CID 139204103) is acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate) is C/C(=N/N(C)c1nc2ccccc2[nH]1)c1ccccn1.C/C(=N\N(C)c1nc2ccccc2[nH]1)c1ccccn1.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].
What is the InChIKey of acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)?
The InChIKey is VVTYRGSHLPHLPR-RXFFYEEYSA-L. The full InChI is InChI=1S/2C15H15N5.C2H3N.2CHF3O3S.Fe/c2*1-11(12-7-5-6-10-16-12)19-20(2)15-17-13-8-3-4-9-14(13)18-15;1-2-3;2*2-1(3,4)8(5,6)7;/h2*3-10H,1-2H3,(H,17,18);1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b19-11+;19-11-;;;;.
What are the key properties of acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)?
acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate) has a molecular weight of 925.68 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139204103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).