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

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 Nametetracopper;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 CID139154313
Molecular FormulaC74H92Cu4F12N10O10P2
Molecular Weight1825.72 g/mol
Exact Mass1822.35
IUPAC Nametetracopper;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
XLogP11.63
TPSA302.20 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001825.72
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tetrakis((NE,2Z)-N-[(2-hydroxyphenyl)methylidene]-6-pyridin-2-ylpyridine-2-carbohydrazonate);tetrakis(manganese(2+));bis(propan-1-ol);tetraperchlorate;dihydrate
CID 139045128
bis(acetonitrile);bis(manganese(2+));bis(manganese(3+));methanol;tetrakis((NE,2Z)-N-[(2-oxidophenyl)methylidene]-6-pyridin-2-ylpyridine-2-carbohydrazonate);diperchlorate
CID 139045140
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
Tetrakis[6-methyl-2-({[(pyridin-2-yl)methyl]imino}methyl)phenolato-1:2kappa^8^N,N',O:O;3:2kappa^8^N,N',O:O]trizinc(II) hexafluoridophosphate methanol monosolvate
CID 139062125
(Naphthalene-2,3-diolato-kappa^2^O,O')[tris(2-pyridylmethyl)amine-kappa^4^N]cobalt(III) hexafluoridophosphate hemihydrate
CID 139081429
(mu-Acetato-kappa^2^O:O')[mu-2,6-bis({bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}methyl)-4-methylphenolato-kappa^2^O:O](methanol-kappaO)dizinc bis(perchlorate)
CID 139086488
Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
CID 139125139
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
CID 139132383
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate
CID 139132384
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
CID 139138847
Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139142105
Bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);molybdenum;tris(oxygen(2-));bis(tetraphenylboranuide)
CID 139148858

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).