tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)

C104H68Cu4F24N12O12 — CID 139049072

IUPACtetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)
SMILESC1=C/C(=C(\c2ccc(OCc3ccccn3)cc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccc(OCc3ccccn3)cc2)c2ccc[n-]2)N=C1.C1=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=CC1=[O+]Cc1ccccn1.C1=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=CC1=[O+]Cc1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C21H16N3O.4C5H2F6O2.4Cu/c4*1-2-12-22-17(5-1)15-25-18-10-8-16(9-11-18)21(19-6-3-13-23-19)20-7-4-14-24-20;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4*1-14H,15H2;4*1,12H;;;;/q4*-1;;;;;4*+2/p-4/b2*21-19-;;;4*2-1-;;;;
InChIKeyJWTNRABZLOYZMV-XYKOVTOVSA-J
MW2387.90 g/mol
LogP18.18
Rot. Bonds22

About tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)

tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine) (PubChem CID 139049072) has the molecular formula C104H68Cu4F24N12O12 and a molecular weight of 2387.90 g/mol. Its IUPAC name is tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine).

Molecular Properties

Compound Nametetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)
PubChem CID139049072
Molecular FormulaC104H68Cu4F24N12O12
Molecular Weight2387.90 g/mol
Exact Mass2384.19
IUPAC Nametetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)
SMILESC1=C/C(=C(\c2ccc(OCc3ccccn3)cc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccc(OCc3ccccn3)cc2)c2ccc[n-]2)N=C1.C1=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=CC1=[O+]Cc1ccccn1.C1=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=CC1=[O+]Cc1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C21H16N3O.4C5H2F6O2.4Cu/c4*1-2-12-22-17(5-1)15-25-18-10-8-16(9-11-18)21(19-6-3-13-23-19)20-7-4-14-24-20;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4*1-14H,15H2;4*1,12H;;;;/q4*-1;;;;;4*+2/p-4/b2*21-19-;;;4*2-1-;;;;
InChIKeyJWTNRABZLOYZMV-XYKOVTOVSA-J
XLogP18.18
TPSA362.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002387.90
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine) with MolForge

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Related Compounds

3-Butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
CID 139186101
2-(2,4-Dimethoxybenzene-6-id-1-yl)-4-methoxypyridine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;[2-[2-(hydroxymethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tris([2-[2-(hydroxymethyl)-4-methoxybenzene-6-id-1-yl]-4-pyridinyl]methanol);tris(4-hydroxypent-3-en-2-one);bis(iridium);(5-methoxy-2-pyridin-2-ylbenzene-3-id-1-yl)methanol;platinum;platinum(2+)
CID 157314476
2-(3,5-Dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;tetrakis(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 157855396
Tetrakis(2-(2,4-dimethoxybenzene-6-id-1-yl)-4-methoxypyridine);2-(2,4-dimethoxybenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;octakis(4-hydroxypent-3-en-2-one);heptakis(iridium);4-methoxy-2-(2-methoxybenzene-6-id-1-yl)pyridine;4-methoxy-2-(4-methoxybenzene-6-id-1-yl)pyridine;4-methoxy-2-(2-methoxy-4-methylbenzene-6-id-1-yl)pyridine;4-methoxy-2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine;4-methoxy-2-(2-methoxy-4-naphthalen-1-ylbenzene-6-id-1-yl)pyridine;platinum;platinum(2+)
CID 158497057
2-(3,5-Dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;tetrakis(iridium);3-methyl-2-phenylpyridine;2-phenyl-5-[2-(trifluoromethoxy)phenyl]pyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine;2-phenyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 160159589
CID 161891531
CID 161891531
LZn,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-[4-methoxyphenyl]ethyl)methanimine}dizinc(II) tetrakis(perchlorate)
CID 75731936
DFe,HHT-tris{(S)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-[4-methoxyphenyl]ethyl)methanimine}diiron(II) tetrachloride
CID 75731949
LFe,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-[4-methoxyphenyl]ethyl)methanimine}diiron(II) tetrachloride
CID 75731953
Ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;ZINC
CID 139204755
bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)
CID 153419598
bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrolidin-1-id-2-yl-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methylidene]pyrrolidin-1-ide;ruthenium(2+)
CID 153419600

Frequently Asked Questions

What is the IUPAC name of tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)?
The IUPAC name of tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine) (CID 139049072) is tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine).
What is the SMILES notation for tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)?
The canonical SMILES for tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine) is C1=C/C(=C(\c2ccc(OCc3ccccn3)cc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccc(OCc3ccccn3)cc2)c2ccc[n-]2)N=C1.C1=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=CC1=[O+]Cc1ccccn1.C1=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=CC1=[O+]Cc1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)?
The InChIKey is JWTNRABZLOYZMV-XYKOVTOVSA-J. The full InChI is InChI=1S/4C21H16N3O.4C5H2F6O2.4Cu/c4*1-2-12-22-17(5-1)15-25-18-10-8-16(9-11-18)21(19-6-3-13-23-19)20-7-4-14-24-20;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h4*1-14H,15H2;4*1,12H;;;;/q4*-1;;;;;4*+2/p-4/b2*21-19-;;;4*2-1-;;;;.
What are the key properties of tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)?
tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine) has a molecular weight of 2387.90 g/mol, XLogP of 18.18, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine) is sourced from PubChem (CID 139049072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).