copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate

C66H65CuN11Na2O12S4 — CID 139149269

IUPACcopper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate
SMILESCC#N.[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Na+].[Na+].c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C30H31N3O6.C2H3N.4CNS.Cu.2Na/c2*1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29;1-2-3;4*2-1-3;;;/h2*1-10,19-21H,11-18,22H2;1H3;;;;;;;/q;;;4*-1;+2;2*+1
InChIKeyNPTLLKMHPRDHPR-UHFFFAOYSA-N
MW1442.11 g/mol
LogP6.38
Rot. Bonds10

About copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate

copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate (PubChem CID 139149269) has the molecular formula C66H65CuN11Na2O12S4 and a molecular weight of 1442.11 g/mol. Its IUPAC name is copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate.

Molecular Properties

Compound Namecopper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate
PubChem CID139149269
Molecular FormulaC66H65CuN11Na2O12S4
Molecular Weight1442.11 g/mol
Exact Mass1440.28
IUPAC Namecopper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate
SMILESCC#N.[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Na+].[Na+].c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C30H31N3O6.C2H3N.4CNS.Cu.2Na/c2*1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29;1-2-3;4*2-1-3;;;/h2*1-10,19-21H,11-18,22H2;1H3;;;;;;;/q;;;4*-1;+2;2*+1
InChIKeyNPTLLKMHPRDHPR-UHFFFAOYSA-N
XLogP6.38
TPSA301.09 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.11
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate with MolForge

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Related Compounds

Bis[4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine]cadmium(II) bis(hexafluoridophosphate) trihydrate
CID 139077580
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine)nickel(ii) bis(hexafluorophosphate) ethanol disolvate monohydrate
CID 139149263
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine)cobalt(ii) bis(hexafluorophosphate) trihydrate
CID 139149264
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine) copper(ii) bis(hexafluorophosphate)
CID 139149265
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine)zinc(ii) bis(hexafluorophosphate) trihydrate
CID 139149266
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine) cobalt(ii) bis(thiocyanate)
CID 139149267
(4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy-2,2':6',2''-terpyridine)
CID 139149268
Cobalt(2+);bis(4-(2-naphthalen-2-yloxyethoxy)-2,6-dipyridin-2-ylpyridine);ditetrafluoroborate
CID 139173283
4-[2-[2-[2-[3-[6-[5-[3-[2-[2-[2-[(2,6-Dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]phenyl]-2-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]-2,6-dipyridin-2-ylpyridine;iron(2+);propan-2-one;dihexafluorophosphate
CID 139184907
Copper;acetonitrile;bis(2,6-dipyridin-2-yl-4-(3,4,5-trimethoxyphenyl)pyridine);diperchlorate
CID 168343117
4-methyl-2-pyridin-2-ylpyridine;ruthenium;trimethoxy-[4-[[4-[(E)-2-[2-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]phenoxy]methyl]phenyl]silane
CID 140663074
4-[[31-[(2,6-Dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine
CID 102222010

Frequently Asked Questions

What is the IUPAC name of copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate?
The IUPAC name of copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate (CID 139149269) is copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate.
What is the SMILES notation for copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate?
The canonical SMILES for copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate is CC#N.[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Na+].[Na+].c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate?
The InChIKey is NPTLLKMHPRDHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H31N3O6.C2H3N.4CNS.Cu.2Na/c2*1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29;1-2-3;4*2-1-3;;;/h2*1-10,19-21H,11-18,22H2;1H3;;;;;;;/q;;;4*-1;+2;2*+1.
What are the key properties of copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate?
copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate has a molecular weight of 1442.11 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for copper;disodium;acetonitrile;bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);tetraisothiocyanate is sourced from PubChem (CID 139149269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).