bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)

C56H48F12Fe2N12O12S4 — CID 139138984

About bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)

bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate) (PubChem CID 139138984) has the molecular formula C56H48F12Fe2N12O12S4 and a molecular weight of 1549.01 g/mol. Its IUPAC name is bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139138984
• Molecular Formula: C56H48F12Fe2N12O12S4
• Molecular Weight: 1549.01 g/mol
• Exact Mass: 1548.09
• IUPAC Name: bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)
• SMILES: C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2]
• InChI: InChI=1S/2C24H21N5.2C2H3N.4CHF3O3S.2Fe/c2*1-4-13-25-21(8-1)17-28-20-11-7-12-24(16-20)29(18-22-9-2-5-14-26-22)19-23-10-3-6-15-27-23;2*1-2-3;4*2-1(3,4)8(5,6)7;;/h2*1-17H,18-19H2;2*1H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b2*28-17+
• InChIKey: CAIBUTSQFNTGLE-NJAKIYHTSA-J
• XLogP: 10.92
• TPSA: 384.92 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.01
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)?

The IUPAC name of bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate) (CID 139138984) is bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate) is C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].

What is the InChIKey of bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)?

The InChIKey is CAIBUTSQFNTGLE-NJAKIYHTSA-J. The full InChI is InChI=1S/2C24H21N5.2C2H3N.4CHF3O3S.2Fe/c2*1-4-13-25-21(8-1)17-28-20-11-7-12-24(16-20)29(18-22-9-2-5-14-26-22)19-23-10-3-6-15-27-23;2*1-2-3;4*2-1(3,4)8(5,6)7;;/h2*1-17H,18-19H2;2*1H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b2*28-17+;;;;;;;;.

What are the key properties of bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate)?

bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate) has a molecular weight of 1549.01 g/mol, XLogP of 10.92, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);bis(iron(2+));tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139138984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).