copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene

C91H142CuN8S4 — CID 161428600

IUPACcopper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene
SMILESCCCCCCCCCCCCCCCCCCSC.CCCCCCCCCCCCCCCCCCSC.CCCCCCCCCCCCCCCCCCSC.CSC.[Cu].c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3=N/C(=N\C4=N/C(=N\1)c1ccccc14)c1ccccc13)c1ccccc12
InChIInChI=1S/C32H16N8.3C19H40S.C2H6S.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;1-3-2;/h1-16H;3*3-19H2,1-2H3;1-2H3;/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31-,40-30-,40-32-;;;;;
InChIKeyVXRYPQVRDAOCBA-KDIKHZBFSA-N
MW1540.01 g/mol
LogP28.64
Rot. Bonds51

About copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene

copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene (PubChem CID 161428600) has the molecular formula C91H142CuN8S4 and a molecular weight of 1540.01 g/mol. Its IUPAC name is copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene.

Molecular Properties

Compound Namecopper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene
PubChem CID161428600
Molecular FormulaC91H142CuN8S4
Molecular Weight1540.01 g/mol
Exact Mass1537.95
IUPAC Namecopper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene
SMILESCCCCCCCCCCCCCCCCCCSC.CCCCCCCCCCCCCCCCCCSC.CCCCCCCCCCCCCCCCCCSC.CSC.[Cu].c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3=N/C(=N\C4=N/C(=N\1)c1ccccc14)c1ccccc13)c1ccccc12
InChIInChI=1S/C32H16N8.3C19H40S.C2H6S.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;1-3-2;/h1-16H;3*3-19H2,1-2H3;1-2H3;/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31-,40-30-,40-32-;;;;;
InChIKeyVXRYPQVRDAOCBA-KDIKHZBFSA-N
XLogP28.64
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.01
LogP ≤ 528.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene with MolForge

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Related Compounds

copper;manganese;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);tetrakis(2-methylsulfanyl-N-octadecylbenzamide);tetrakis(octadecyl 2-methylsulfanylbenzoate);tris(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene)
CID 160818366
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1-methylsulfanyl-2-pentylsulfanylbenzene
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ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))
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Frequently Asked Questions

What is the IUPAC name of copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene?
The IUPAC name of copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene (CID 161428600) is copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene.
What is the SMILES notation for copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene?
The canonical SMILES for copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene is CCCCCCCCCCCCCCCCCCSC.CCCCCCCCCCCCCCCCCCSC.CCCCCCCCCCCCCCCCCCSC.CSC.[Cu].c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3=N/C(=N\C4=N/C(=N\1)c1ccccc14)c1ccccc13)c1ccccc12.
What is the InChIKey of copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene?
The InChIKey is VXRYPQVRDAOCBA-KDIKHZBFSA-N. The full InChI is InChI=1S/C32H16N8.3C19H40S.C2H6S.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;1-3-2;/h1-16H;3*3-19H2,1-2H3;1-2H3;/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31-,40-30-,40-32-;;;;;.
What are the key properties of copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene?
copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene has a molecular weight of 1540.01 g/mol, XLogP of 28.64, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methylsulfanylmethane;tris(1-methylsulfanyloctadecane);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene is sourced from PubChem (CID 161428600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).