dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate

C41H39Cu2F6N14OP — CID 139200978

IUPACdicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate
SMILESCC#N.CC#N.Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.N#CN=C=[N-].N#CN=C=[N-].[Cu+2].[Cu+2]
InChIInChI=1S/C33H34N6O.2C2N3.2C2H3N.2Cu.F6P/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;2*3-1-5-2-4;2*1-2-3;;;1-7(2,3,4,5)6/h2-19,40H,20-25H2,1H3;;;2*1H3;;;/q;2*-1;;;2*+2;-1/p-1
InChIKeyUTCWDXNTKXEBNF-UHFFFAOYSA-M
MW1015.91 g/mol
LogP9.91
Rot. Bonds12

About dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate

dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate (PubChem CID 139200978) has the molecular formula C41H39Cu2F6N14OP and a molecular weight of 1015.91 g/mol. Its IUPAC name is dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate.

Molecular Properties

Compound Namedicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate
PubChem CID139200978
Molecular FormulaC41H39Cu2F6N14OP
Molecular Weight1015.91 g/mol
Exact Mass1014.17
IUPAC Namedicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate
SMILESCC#N.CC#N.Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.N#CN=C=[N-].N#CN=C=[N-].[Cu+2].[Cu+2]
InChIInChI=1S/C33H34N6O.2C2N3.2C2H3N.2Cu.F6P/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;2*3-1-5-2-4;2*1-2-3;;;1-7(2,3,4,5)6/h2-19,40H,20-25H2,1H3;;;2*1H3;;;/q;2*-1;;;2*+2;-1/p-1
InChIKeyUTCWDXNTKXEBNF-UHFFFAOYSA-M
XLogP9.91
TPSA245.58 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.91
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;trifluoromethanesulfonate;diacetate
CID 168335209
2,6-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;bis(iron(3+));oxolane;propanoate;trifluoromethanesulfonate
CID 168335210
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
(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
Benzene;tetrakis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);tetrakis(1-oxidopyridin-1-ium);tetrakis(oxygen(2-));uranium
CID 139123341
Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
CID 139125139
ZINC;acetonitrile;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate
CID 139131609
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;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluorophenolate;hydroxide;diperchlorate
CID 139132812
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
CID 139138847

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate?
The IUPAC name of dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate (CID 139200978) is dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate.
What is the SMILES notation for dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate?
The canonical SMILES for dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate is CC#N.CC#N.Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.N#CN=C=[N-].N#CN=C=[N-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate?
The InChIKey is UTCWDXNTKXEBNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34N6O.2C2N3.2C2H3N.2Cu.F6P/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;2*3-1-5-2-4;2*1-2-3;;;1-7(2,3,4,5)6/h2-19,40H,20-25H2,1H3;;;2*1H3;;;/q;2*-1;;;2*+2;-1/p-1.
What are the key properties of dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate?
dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate has a molecular weight of 1015.91 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(acetonitrile);2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;cyanoiminomethylideneazanide;hexafluorophosphate is sourced from PubChem (CID 139200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).