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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid

C32H18N8O12S4 — CID 135759975

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)c1ccc(S(=O)(=O)O)cc31)-c1cccc(S(=O)(=O)O)c1-2
InChIInChI=1S/C32H18N8O12S4/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40)
InChIKeyKKFYUPNNASNOLK-UHFFFAOYSA-N
MW834.81 g/mol
LogP3.86
Rot. Bonds4

About 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid

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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid (PubChem CID 135759975) has the molecular formula C32H18N8O12S4 and a molecular weight of 834.81 g/mol. Its IUPAC name is 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
PubChem CID135759975
Molecular FormulaC32H18N8O12S4
Molecular Weight834.81 g/mol
Exact Mass833.99
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)c1ccc(S(=O)(=O)O)cc31)-c1cccc(S(=O)(=O)O)c1-2
InChIInChI=1S/C32H18N8O12S4/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40)
InChIKeyKKFYUPNNASNOLK-UHFFFAOYSA-N
XLogP3.86
TPSA326.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.81
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid with MolForge

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Related Compounds

Phthalocyanine
CID 86280045
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
CID 76045758
CID 76045758
CID 171666230
CID 171666230
Phthalocyanine tetrasulfonic acid
CID 135406773
Copper, (29H,31H-phthalocyanine-C,C,C,C-tetrasulfonyl tetrachloridato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 56843216
Luxol Fast Blue MBS
CID 139031840
CID 6013640
CID 6013640
ZN(II) Phthalocyanine tetrasulfonic acid
CID 6517763

Frequently Asked Questions

What is the IUPAC name of 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
The IUPAC name of 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid (CID 135759975) is 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid.
What is the SMILES notation for 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
The canonical SMILES for 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)c1ccc(S(=O)(=O)O)cc31)-c1cccc(S(=O)(=O)O)c1-2.
What is the InChIKey of 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
The InChIKey is KKFYUPNNASNOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O12S4/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40).
What are the key properties of 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?
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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid has a molecular weight of 834.81 g/mol, XLogP of 3.86, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonic acid is sourced from PubChem (CID 135759975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).