hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate

C132H156Co6N60S12 — CID 139258581

IUPAChexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate
SMILESC1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/4C18H12N6.6C8H18N4.12CNS.6Co/c4*1-4-13(10-19-7-1)16-22-17(14-5-2-8-20-11-14)24-18(23-16)15-6-3-9-21-12-15;6*1-2-10-5-6-12-8-7-11-4-3-9-1;12*2-1-3;;;;;;/h4*1-12H;6*1,10-12H,2-8H2;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;12*-1;6*+2/b;;;;6*9-1-;;;;;;;;;;;;;;;;;;
InChIKeyBSHOMMQZXKLKDA-NGVDMYGWSA-N
MW3321.52 g/mol
LogP13.16
Rot. Bonds12

About hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate

hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate (PubChem CID 139258581) has the molecular formula C132H156Co6N60S12 and a molecular weight of 3321.52 g/mol. Its IUPAC name is hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate.

Molecular Properties

Compound Namehexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate
PubChem CID139258581
Molecular FormulaC132H156Co6N60S12
Molecular Weight3321.52 g/mol
Exact Mass3318.67
IUPAC Namehexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate
SMILESC1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/4C18H12N6.6C8H18N4.12CNS.6Co/c4*1-4-13(10-19-7-1)16-22-17(14-5-2-8-20-11-14)24-18(23-16)15-6-3-9-21-12-15;6*1-2-10-5-6-12-8-7-11-4-3-9-1;12*2-1-3;;;;;;/h4*1-12H;6*1,10-12H,2-8H2;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;12*-1;6*+2/b;;;;6*9-1-;;;;;;;;;;;;;;;;;;
InChIKeyBSHOMMQZXKLKDA-NGVDMYGWSA-N
XLogP13.16
TPSA867.66 Ų
H-Bond Donors18
H-Bond Acceptors60
Rotatable Bonds12
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003321.52
LogP ≤ 513.16
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate with MolForge

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Related Compounds

2,4,6-Tris(3-pyridyl)-1,3,5-triazine
CID 11472427
N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dipyridin-3-ylpyrimidin-4-amine
CID 5066793
4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
CID 117094631
Hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate
CID 11982523
1-N,1-N,4-N,4-N-tetrapyridin-2-ylpiperazine-1,4-dicarbothioamide
CID 91314711
2-N,2-N,4-N,4-N-tetrapyridin-2-yl-6-[4,8,11-tris[4,6-bis(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,8,11-tetrazacyclotetradec-1-yl]-1,3,5-triazine-2,4-diamine
CID 101749745
5-Pyridin-4-yl-2-(5-pyridin-4-ylpyrimidin-2-yl)pyrimidine
CID 102030179
N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
CID 102488961
2,4,6-Tris(2-pyridin-2-yl-4-pyridinyl)-1,3,5-triazine
CID 122232979
trans-Bis(isothiocyanato-kappaN)bis(methanol-kappaO)bis[2,4,6-tri(4-pyridyl)-1,3,5-triazine-kappaN^4^]manganese(II)
CID 139058693
Bis(di-2-pyridylamine-kappa^2^N,N')bis(thiocyanato-kappaN)nickel(II)
CID 139082590
Bis(di-2-pyridylamine-kappa^2^N^2^,N^2'^)palladium(II) bis(thiocyanate)
CID 139084640

Frequently Asked Questions

What is the IUPAC name of hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate?
The IUPAC name of hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate (CID 139258581) is hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate.
What is the SMILES notation for hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate?
The canonical SMILES for hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate is C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.C1=N\CCNCCNCCNC/1.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.c1cncc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate?
The InChIKey is BSHOMMQZXKLKDA-NGVDMYGWSA-N. The full InChI is InChI=1S/4C18H12N6.6C8H18N4.12CNS.6Co/c4*1-4-13(10-19-7-1)16-22-17(14-5-2-8-20-11-14)24-18(23-16)15-6-3-9-21-12-15;6*1-2-10-5-6-12-8-7-11-4-3-9-1;12*2-1-3;;;;;;/h4*1-12H;6*1,10-12H,2-8H2;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;12*-1;6*+2/b;;;;6*9-1-;;;;;;;;;;;;;;;;;;.
What are the key properties of hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate?
hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate has a molecular weight of 3321.52 g/mol, XLogP of 13.16, 12 rotatable bonds, 18 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(cobalt(2+));hexakis(1,4,7,10-tetrazacyclododec-10-ene);tetrakis(2,4,6-tripyridin-3-yl-1,3,5-triazine);dodecaisothiocyanate is sourced from PubChem (CID 139258581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).