nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C80H112N8NiS4 — CID 134989363

IUPACnickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCCCCCCCSc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(SCCCCCCCCCCCC)cc41)-c1cc(SCCCCCCCCCCCC)ccc1-3)c1cc(SCCCCCCCCCCCC)ccc21.[Ni+2]
InChIInChI=1S/C80H112N8S4.Ni/c1-5-9-13-17-21-25-29-33-37-41-53-89-61-45-49-65-69(57-61)77-82-73(65)81-74-66-50-46-62(90-54-42-38-34-30-26-22-18-14-10-6-2)58-70(66)78(83-74)85-76-68-52-48-64(92-56-44-40-36-32-28-24-20-16-12-8-4)60-72(68)80(87-76)88-79-71-59-63(47-51-67(71)75(84-77)86-79)91-55-43-39-35-31-27-23-19-15-11-7-3;/h45-52,57-60H,5-44,53-56H2,1-4H3;/q-2;+2
InChIKeySLIKUWSOBCQVPF-UHFFFAOYSA-N
MW1372.79 g/mol
LogP26.18
Rot. Bonds48

About nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 134989363) has the molecular formula C80H112N8NiS4 and a molecular weight of 1372.79 g/mol. Its IUPAC name is nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Namenickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID134989363
Molecular FormulaC80H112N8NiS4
Molecular Weight1372.79 g/mol
Exact Mass1370.72
IUPAC Namenickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCCCCCCCSc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(SCCCCCCCCCCCC)cc41)-c1cc(SCCCCCCCCCCCC)ccc1-3)c1cc(SCCCCCCCCCCCC)ccc21.[Ni+2]
InChIInChI=1S/C80H112N8S4.Ni/c1-5-9-13-17-21-25-29-33-37-41-53-89-61-45-49-65-69(57-61)77-82-73(65)81-74-66-50-46-62(90-54-42-38-34-30-26-22-18-14-10-6-2)58-70(66)78(83-74)85-76-68-52-48-64(92-56-44-40-36-32-28-24-20-16-12-8-4)60-72(68)80(87-76)88-79-71-59-63(47-51-67(71)75(84-77)86-79)91-55-43-39-35-31-27-23-19-15-11-7-3;/h45-52,57-60H,5-44,53-56H2,1-4H3;/q-2;+2
InChIKeySLIKUWSOBCQVPF-UHFFFAOYSA-N
XLogP26.18
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.79
LogP ≤ 526.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Related Compounds

Lead phthalocyanine
CID 636278
Manganese, (29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 2735074
Solsperse 5000
CID 90659658
Alcian Blue 8GS
CID 16211091
Direct blue 86
CID 53488190
29H,31H-Phthalocyanine, zinc complex
CID 2735172
Phthalocyanine Silver
CID 4149912
Cuprate(4-), ((3,3',3'',3'''-((29H,31H-phthalocyanine-1,8,15,22-tetrayl-kappaN29,kappaN30,kappaN31,kappaN32)tetrakis(sulfonyl))tetrakis(1-propanesulfonato))(6-))-, sodium (1:4), (SP-4-1)-
CID 134693681
2,11,20,29,37,39-Hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;vanadium(2+)
CID 13627428
[[N,N',N'',N'''-[29H,31H-phthalocyaninetetrayltetrakis[methylenethio[(dimethylamino)methylidyne]]]tetrakis[dimethylammoniumato]](2-)-N29,N30,N31,N32]copper(4+) tetrachloride
CID 3084579
Nickel(II)phthalocyanine
CID 518870
Magnesium, (29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 2735072

Frequently Asked Questions

What is the IUPAC name of nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 134989363) is nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCCCCCCCCCCCSc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(SCCCCCCCCCCCC)cc41)-c1cc(SCCCCCCCCCCCC)ccc1-3)c1cc(SCCCCCCCCCCCC)ccc21.[Ni+2].
What is the InChIKey of nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is SLIKUWSOBCQVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H112N8S4.Ni/c1-5-9-13-17-21-25-29-33-37-41-53-89-61-45-49-65-69(57-61)77-82-73(65)81-74-66-50-46-62(90-54-42-38-34-30-26-22-18-14-10-6-2)58-70(66)78(83-74)85-76-68-52-48-64(92-56-44-40-36-32-28-24-20-16-12-8-4)60-72(68)80(87-76)88-79-71-59-63(47-51-67(71)75(84-77)86-79)91-55-43-39-35-31-27-23-19-15-11-7-3;/h45-52,57-60H,5-44,53-56H2,1-4H3;/q-2;+2.
What are the key properties of nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1372.79 g/mol, XLogP of 26.18, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);6,15,25,34-tetrakis(dodecylsulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 134989363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).