copper 6-methylsulfonyl-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

C33H18CuN8O2S — CID 59821539

IUPACcopper 6-methylsulfonyl-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
SMILESCS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2]
InChIInChI=1S/C33H18N8O2S.Cu/c1-44(42,43)17-14-15-24-25(16-17)33-40-31-23-13-7-6-12-22(23)29(38-31)36-27-19-9-3-2-8-18(19)26(34-27)35-28-20-10-4-5-11-21(20)30(37-28)39-32(24)41-33;/h2-16H,1H3;/q-2;+2
InChIKeyGEXKDGLETNFRIM-UHFFFAOYSA-N
MW654.17 g/mol
LogP5.53
Rot. Bonds1

About copper 6-methylsulfonyl-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

copper 6-methylsulfonyl-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 (PubChem CID 59821539) has the molecular formula C33H18CuN8O2S and a molecular weight of 654.17 g/mol. Its IUPAC name is copper 6-methylsulfonyl-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.

Molecular Properties

Compound Namecopper 6-methylsulfonyl-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
PubChem CID59821539
Molecular FormulaC33H18CuN8O2S
Molecular Weight654.17 g/mol
Exact Mass653.06
IUPAC Namecopper 6-methylsulfonyl-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
SMILESCS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2]
InChIInChI=1S/C33H18N8O2S.Cu/c1-44(42,43)17-14-15-24-25(16-17)33-40-31-23-13-7-6-12-22(23)29(38-31)36-27-19-9-3-2-8-18(19)26(34-27)35-28-20-10-4-5-11-21(20)30(37-28)39-32(24)41-33;/h2-16H,1H3;/q-2;+2
InChIKeyGEXKDGLETNFRIM-UHFFFAOYSA-N
XLogP5.53
TPSA139.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.17
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze copper 6-methylsulfonyl-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 with MolForge

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Related Compounds

Heliogen blue sbl
CID 73759880
Tetrahydrogen [29H,31H-phthalocyanine-2,9,16,23-tetrasulphonato(6-)-N29,N30,N31,N32]cobaltate(4-)
CID 159733
Vanadium(IV) oxide phthalocyanine
CID 2735160
Solsperse 5000
CID 90659658
Direct blue 86
CID 53488190
CID 76045758
CID 76045758
CID 171666230
CID 171666230
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
Cuprate(4-), (29H,31H-phthalocyanine-2,9,16,24-tetrasulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:4), (SP-4-2)-
CID 12086660
Alpha.-Copper phthalocyanine
CID 499989
Cuprate(1-), [29H,31H-phthalocyanine-2-sulfonato(3-)-kappaN29,kappaN30,kappaN31,kappaN32]-, sodium (1:1), (SP-4-2)-
CID 167057
Cuprate(2-), [29H,31H-phthalocyanine-2,16-disulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32]-, ammonium (1:2), (SP-4-1)-
CID 172834

Frequently Asked Questions

What is the IUPAC name of copper 6-methylsulfonyl-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?
The IUPAC name of copper 6-methylsulfonyl-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 (CID 59821539) is copper 6-methylsulfonyl-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.
What is the SMILES notation for copper 6-methylsulfonyl-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?
The canonical SMILES for copper 6-methylsulfonyl-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 is CS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2].
What is the InChIKey of copper 6-methylsulfonyl-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?
The InChIKey is GEXKDGLETNFRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N8O2S.Cu/c1-44(42,43)17-14-15-24-25(16-17)33-40-31-23-13-7-6-12-22(23)29(38-31)36-27-19-9-3-2-8-18(19)26(34-27)35-28-20-10-4-5-11-21(20)30(37-28)39-32(24)41-33;/h2-16H,1H3;/q-2;+2.
What are the key properties of copper 6-methylsulfonyl-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?
copper 6-methylsulfonyl-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 has a molecular weight of 654.17 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6-methylsulfonyl-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 is sourced from PubChem (CID 59821539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).