tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))

C160H160Fe2N20O24 — CID 139170479

About tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))

tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+)) (PubChem CID 139170479) has the molecular formula C160H160Fe2N20O24 and a molecular weight of 2858.85 g/mol. Its IUPAC name is tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+)).

Molecular Properties

• Compound Name: tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))
• PubChem CID: 139170479
• Molecular Formula: C160H160Fe2N20O24
• Molecular Weight: 2858.85 g/mol
• Exact Mass: 2857.06
• IUPAC Name: tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))
• SMILES: CC#N.CC#N.CC#N.CC#N.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.[Fe+2].[Fe+2]
• InChI: InChI=1S/4C38H37N4O6.4C2H3N.2Fe/c4*1-47-34(43)23-22-32(37(46)48-2)40-36(45)33(41-35(44)27-14-12-13-15-27)24-31-25-42(26-39-31)38(28-16-6-3-7-17-28,29-18-8-4-9-19-29)30-20-10-5-11-21-30;4*1-2-3;;/h4*3-21,25-26,32-33H,22-24H2,1-2H3,(H,40,45)(H,41,44);4*1H3;;/q4*-1;;;;;2*+2/t4*32-,33-;;;;;;/m0000....../s1
• InChIKey: VWNDLOOQKFZBKL-QSFCEUAUSA-N
• XLogP: 19.69
• TPSA: 609.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 56
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2858.85
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))?

The IUPAC name of tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+)) (CID 139170479) is tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+)).

What is the SMILES notation for tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))?

The canonical SMILES for tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+)) is CC#N.CC#N.CC#N.CC#N.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.COC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[c-]1cccc1)C(=O)OC.[Fe+2].[Fe+2].

What is the InChIKey of tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))?

The InChIKey is VWNDLOOQKFZBKL-QSFCEUAUSA-N. The full InChI is InChI=1S/4C38H37N4O6.4C2H3N.2Fe/c4*1-47-34(43)23-22-32(37(46)48-2)40-36(45)33(41-35(44)27-14-12-13-15-27)24-31-25-42(26-39-31)38(28-16-6-3-7-17-28,29-18-8-4-9-19-29)30-20-10-5-11-21-30;4*1-2-3;;/h4*3-21,25-26,32-33H,22-24H2,1-2H3,(H,40,45)(H,41,44);4*1H3;;/q4*-1;;;;;2*+2/t4*32-,33-;;;;;;/m0000....../s1.

What are the key properties of tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))?

tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+)) has a molecular weight of 2858.85 g/mol, XLogP of 19.69, 56 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+)) is sourced from PubChem (CID 139170479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).