dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate

C28H26Cu2N6O2S2 — CID 139077263

IUPACdicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate
SMILES[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[O-]c1ccccc1CNCc1ccccn1.[O-]c1ccccc1CNCc1ccccn1
InChIInChI=1S/2C13H14N2O.2CNS.2Cu/c2*16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;2*2-1-3;;/h2*1-8,14,16H,9-10H2;;;;/q;;2*-1;2*+2/p-2
InChIKeyLUSLOFLFBFBCOQ-UHFFFAOYSA-L
MW669.78 g/mol
LogP4.20
Rot. Bonds8

About dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate

dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate (PubChem CID 139077263) has the molecular formula C28H26Cu2N6O2S2 and a molecular weight of 669.78 g/mol. Its IUPAC name is dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate.

Molecular Properties

Compound Namedicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate
PubChem CID139077263
Molecular FormulaC28H26Cu2N6O2S2
Molecular Weight669.78 g/mol
Exact Mass668.02
IUPAC Namedicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate
SMILES[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[O-]c1ccccc1CNCc1ccccn1.[O-]c1ccccc1CNCc1ccccn1
InChIInChI=1S/2C13H14N2O.2CNS.2Cu/c2*16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;2*2-1-3;;/h2*1-8,14,16H,9-10H2;;;;/q;;2*-1;2*+2/p-2
InChIKeyLUSLOFLFBFBCOQ-UHFFFAOYSA-L
XLogP4.20
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.78
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

azanylidyneoxidanium;2-[(pyridin-2-ylmethylamino)methyl]phenolate;ruthenium(2+);dichloride
CID 54576515
cobalt(3+);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);perchlorate
CID 139152391
1-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 1085208
1-(2-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 2759812
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
1-naphthalen-1-yl-N-(pyridin-2-ylmethyl)methanamine
CID 935553
N-(pyridin-2-ylmethyl)-1-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]methanamine
CID 564837
1-(2-pyrazol-1-ylphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 61167894
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
2-bromo-6-[(pyridin-2-ylmethylamino)methyl]phenol
CID 61389966
1-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)methanamine;oxalic acid
CID 17052907
1-(2-propan-2-yloxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 39358305

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate?
The IUPAC name of dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate (CID 139077263) is dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate.
What is the SMILES notation for dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate?
The canonical SMILES for dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate is [Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[O-]c1ccccc1CNCc1ccccn1.[O-]c1ccccc1CNCc1ccccn1.
What is the InChIKey of dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate?
The InChIKey is LUSLOFLFBFBCOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H14N2O.2CNS.2Cu/c2*16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;2*2-1-3;;/h2*1-8,14,16H,9-10H2;;;;/q;;2*-1;2*+2/p-2.
What are the key properties of dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate?
dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate has a molecular weight of 669.78 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);diisothiocyanate is sourced from PubChem (CID 139077263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).