Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate
C74H92Cu4F12N10O10P2 — CID 139154313
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].CCO.CCO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC[C@@H]([O-])CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1.[O-]c1ccccc1/C=N/CC[C@H]([O-])CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1
InChIInChI=1S/2C33H38N5O2.2C2H4O2.2C2H6O.4Cu.2F6P/c2*39-32(16-20-34-24-29-12-4-5-15-33(29)40)17-21-37(25-28-10-2-1-3-11-28)22-23-38(26-30-13-6-8-18-35-30)27-31-14-7-9-19-36-31;2*1-2(3)4;2*1-2-3;;;;;2*1-7(2,3,4,5)6/h2*1-15,18-19,24,32,40H,16-17,20-23,25-27H2;2*1H3,(H,3,4);2*3H,2H2,1H3;;;;;;/q2*-1;;;;;4*+2;2*-1/p-4/b2*34-24+;;;;;;;;;;/t2*32-;;;;;;;;;;/m10........../s1
InChIKeyIXMTXWGVFLWDMV-BOAYSPROSA-J
MW1825.72 g/mol
LogP11.63
Rot. Bonds32
About Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate
Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate (PubChem CID 139154313) has the molecular formula C74H92Cu4F12N10O10P2 and a molecular weight of 1825.72 g/mol. Its IUPAC name is tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate.
Molecular Properties
| Compound Name | Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate |
|---|---|
| PubChem CID | 139154313 |
| Molecular Formula | C74H92Cu4F12N10O10P2 |
| Molecular Weight | 1825.72 g/mol |
| Exact Mass | 1822.35 |
| IUPAC Name | tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate |
| SMILES | CC(=O)[O-].CC(=O)[O-].CCO.CCO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC[C@@H]([O-])CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1.[O-]c1ccccc1/C=N/CC[C@H]([O-])CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1 |
| InChI | InChI=1S/2C33H38N5O2.2C2H4O2.2C2H6O.4Cu.2F6P/c2*39-32(16-20-34-24-29-12-4-5-15-33(29)40)17-21-37(25-28-10-2-1-3-11-28)22-23-38(26-30-13-6-8-18-35-30)27-31-14-7-9-19-36-31;2*1-2(3)4;2*1-2-3;;;;;2*1-7(2,3,4,5)6/h2*1-15,18-19,24,32,40H,16-17,20-23,25-27H2;2*1H3,(H,3,4);2*3H,2H2,1H3;;;;;;/q2*-1;;;;;4*+2;2*-1/p-4/b2*34-24+;;;;;;;;;;/t2*32-;;;;;;;;;;/m10........../s1 |
| InChIKey | IXMTXWGVFLWDMV-BOAYSPROSA-J |
| XLogP | 11.63 |
| TPSA | 302.20 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1825.72 |
| LogP ≤ 5 | 11.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate?
The IUPAC name of Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate (CID 139154313) is tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate.
What is the SMILES notation for Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate?
The canonical SMILES for Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate is CC(=O)[O-].CC(=O)[O-].CCO.CCO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC[C@@H]([O-])CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1.[O-]c1ccccc1/C=N/CC[C@H]([O-])CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccc1.
What is the InChIKey of Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate?
The InChIKey is IXMTXWGVFLWDMV-BOAYSPROSA-J. The full InChI is InChI=1S/2C33H38N5O2.2C2H4O2.2C2H6O.4Cu.2F6P/c2*39-32(16-20-34-24-29-12-4-5-15-33(29)40)17-21-37(25-28-10-2-1-3-11-28)22-23-38(26-30-13-6-8-18-35-30)27-31-14-7-9-19-36-31;2*1-2(3)4;2*1-2-3;;;;;2*1-7(2,3,4,5)6/h2*1-15,18-19,24,32,40H,16-17,20-23,25-27H2;2*1H3,(H,3,4);2*3H,2H2,1H3;;;;;;/q2*-1;;;;;4*+2;2*-1/p-4/b2*34-24+;;;;;;;;;;/t2*32-;;;;;;;;;;/m10........../s1.
What are the key properties of Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate?
Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate has a molecular weight of 1825.72 g/mol, XLogP of 11.63, 32 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for Tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate is sourced from PubChem (CID 139154313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139154313 — identifiers, structure, computed properties (public domain)
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