7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid

C38H26N8O9S3 — CID 156587907

IUPAC7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid
SMILESCCCCC#Cc1cc2c3nc4nc(nc5c6ccccc6c(nc6nc(nc([nH]3)c2c(S(=O)(=O)O)c1S(=O)(=O)O)-c1ccccc1-6)n5S(=O)(=O)O)-c1ccccc1-4
InChIInChI=1S/C38H26N8O9S3/c1-2-3-4-5-12-20-19-27-28(30(57(50,51)52)29(20)56(47,48)49)36-42-32-22-14-7-9-16-24(22)34(40-32)45-38-26-18-11-10-17-25(26)37(46(38)58(53,54)55)44-33-23-15-8-6-13-21(23)31(39-33)41-35(27)43-36/h6-11,13-19H,2-4H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,39,40,41,42,43,44,45)
InChIKeyIGEQUWYRLCORIF-UHFFFAOYSA-N
MW834.87 g/mol
LogP6.03
Rot. Bonds5

About 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid

7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid (PubChem CID 156587907) has the molecular formula C38H26N8O9S3 and a molecular weight of 834.87 g/mol. Its IUPAC name is 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid.

Molecular Properties

Compound Name7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid
PubChem CID156587907
Molecular FormulaC38H26N8O9S3
Molecular Weight834.87 g/mol
Exact Mass834.10
IUPAC Name7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid
SMILESCCCCC#Cc1cc2c3nc4nc(nc5c6ccccc6c(nc6nc(nc([nH]3)c2c(S(=O)(=O)O)c1S(=O)(=O)O)-c1ccccc1-6)n5S(=O)(=O)O)-c1ccccc1-4
InChIInChI=1S/C38H26N8O9S3/c1-2-3-4-5-12-20-19-27-28(30(57(50,51)52)29(20)56(47,48)49)36-42-32-22-14-7-9-16-24(22)34(40-32)45-38-26-18-11-10-17-25(26)37(46(38)58(53,54)55)44-33-23-15-8-6-13-21(23)31(39-33)41-35(27)43-36/h6-11,13-19H,2-4H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,39,40,41,42,43,44,45)
InChIKeyIGEQUWYRLCORIF-UHFFFAOYSA-N
XLogP6.03
TPSA261.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.87
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid with MolForge

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Related Compounds

Cuprate(2-), (29H,31H-phthalocyanine-C,C-disulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:2)
CID 92030797
3,4',4'',4'''-Tetrasulfonyl copper phthalocyanine, tetra sodium salt
CID 3005642
Tetrahydrogen [29H,31H-phthalocyanine-2,9,16,23-tetrasulphonato(6-)-N29,N30,N31,N32]cobaltate(4-)
CID 159733
Copper, (N,N',N'',N'''-tetrakis(3-(dimethylamino)propyl)-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171854
Phthalocyanine tetrasulfonic acid
CID 135406773
CID 6013640
CID 6013640
ZN(II) Phthalocyanine tetrasulfonic acid
CID 6517763
Zinc(II) phthalocyanine trisulfonic acid
CID 75012729
Barium (29H,31H-phthalocyaninedisulphonato(4-)-N29,N30,N31,N32)cuprate(2-)
CID 171827
Cuprate(2-), [29H,31H-phthalocyanine-2,16-disulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32]-, ammonium (1:2), (SP-4-1)-
CID 172834
tris(octadec-9-enylammonium) (trisulfonatophthalocyaninato)copper(II)
CID 138059626
ZINC 34-tert-butyl-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-6,15,24-trisulfonic acid
CID 75012728

Frequently Asked Questions

What is the IUPAC name of 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid?
The IUPAC name of 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid (CID 156587907) is 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid.
What is the SMILES notation for 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid?
The canonical SMILES for 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid is CCCCC#Cc1cc2c3nc4nc(nc5c6ccccc6c(nc6nc(nc([nH]3)c2c(S(=O)(=O)O)c1S(=O)(=O)O)-c1ccccc1-6)n5S(=O)(=O)O)-c1ccccc1-4.
What is the InChIKey of 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid?
The InChIKey is IGEQUWYRLCORIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N8O9S3/c1-2-3-4-5-12-20-19-27-28(30(57(50,51)52)29(20)56(47,48)49)36-42-32-22-14-7-9-16-24(22)34(40-32)45-38-26-18-11-10-17-25(26)37(46(38)58(53,54)55)44-33-23-15-8-6-13-21(23)31(39-33)41-35(27)43-36/h6-11,13-19H,2-4H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,39,40,41,42,43,44,45).
What are the key properties of 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid?
7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid has a molecular weight of 834.87 g/mol, XLogP of 6.03, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hex-1-ynyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,38-trisulfonic acid is sourced from PubChem (CID 156587907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).