cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate

C62H62CoN8O12S2 — CID 139149267

IUPACcobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate
SMILES[Co+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C30H31N3O6.2CNS.Co/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;2*2-1-3;/h2*1-10,19-21H,11-18,22H2;;;/q;;2*-1;+2
InChIKeyQCCSYHRZAMRHQC-UHFFFAOYSA-N
MW1234.29 g/mol
LogP10.53
Rot. Bonds10

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

cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate (PubChem CID 139149267) has the molecular formula C62H62CoN8O12S2 and a molecular weight of 1234.29 g/mol. Its IUPAC name is cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate.

Molecular Properties

Compound Namecobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate
PubChem CID139149267
Molecular FormulaC62H62CoN8O12S2
Molecular Weight1234.29 g/mol
Exact Mass1233.33
IUPAC Namecobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate
SMILES[Co+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C30H31N3O6.2CNS.Co/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;2*2-1-3;/h2*1-10,19-21H,11-18,22H2;;;/q;;2*-1;+2
InChIKeyQCCSYHRZAMRHQC-UHFFFAOYSA-N
XLogP10.53
TPSA232.70 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.29
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate 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
(4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy-2,2':6',2''-terpyridine)
CID 139149268
((4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy-2,2':6',2''-terpyridine) (4'-(4'''-benzo-15-crown-5-sodium dithiocyanate)-methyloxy-2,2':6',2''-terpyridine)) copper(ii) thiocyanate acetonitrile
CID 139149269
Cobalt(2+);methanol;bis(4-(2-naphthalen-2-yloxyethoxy)-2,6-dipyridin-2-ylpyridine);ditetrafluoroborate
CID 139173281
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
Bis(2,6-dipyridin-2-yl-4-(2,3,4-trimethoxyphenyl)pyridine);ruthenium(2+);dihexafluorophosphate
CID 168349847

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate?
The IUPAC name of cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate (CID 139149267) is cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate.
What is the SMILES notation for cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate?
The canonical SMILES for cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate is [Co+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate?
The InChIKey is QCCSYHRZAMRHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H31N3O6.2CNS.Co/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;2*2-1-3;/h2*1-10,19-21H,11-18,22H2;;;/q;;2*-1;+2.
What are the key properties of cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate?
cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate has a molecular weight of 1234.29 g/mol, XLogP of 10.53, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);diisothiocyanate is sourced from PubChem (CID 139149267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).