37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid

C36H22N4O12S4 — CID 136722617

IUPAC37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1cc(S(=O)(=O)O)ccc51)-c1cc(S(=O)(=O)O)ccc1-4)c1cc(S(=O)(=O)O)ccc31
InChIInChI=1S/C36H22N4O12S4/c41-53(42,43)17-1-5-21-25(9-17)33-14-30-23-7-3-19(55(47,48)49)11-27(23)35(39-30)16-32-24-8-4-20(56(50,51)52)12-28(24)36(40-32)15-31-22-6-2-18(54(44,45)46)10-26(22)34(38-31)13-29(21)37-33/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b29-13-,30-14-,31-15-,32-16-,33-14-,34-13-,35-16-,36-15-
InChIKeyVUVOXKKVDOMARX-BZSVVLFOSA-N
MW830.86 g/mol
LogP6.28
Rot. Bonds4

About 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid

37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid (PubChem CID 136722617) has the molecular formula C36H22N4O12S4 and a molecular weight of 830.86 g/mol. Its IUPAC name is 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid.

Molecular Properties

Compound Name37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
PubChem CID136722617
Molecular FormulaC36H22N4O12S4
Molecular Weight830.86 g/mol
Exact Mass830.01
IUPAC Name37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1cc(S(=O)(=O)O)ccc51)-c1cc(S(=O)(=O)O)ccc1-4)c1cc(S(=O)(=O)O)ccc31
InChIInChI=1S/C36H22N4O12S4/c41-53(42,43)17-1-5-21-25(9-17)33-14-30-23-7-3-19(55(47,48)49)11-27(23)35(39-30)16-32-24-8-4-20(56(50,51)52)12-28(24)36(40-32)15-31-22-6-2-18(54(44,45)46)10-26(22)34(38-31)13-29(21)37-33/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b29-13-,30-14-,31-15-,32-16-,33-14-,34-13-,35-16-,36-15-
InChIKeyVUVOXKKVDOMARX-BZSVVLFOSA-N
XLogP6.28
TPSA274.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.86
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetrasulfonic acid
CID 135416886
3-iodo-2H-indazole-5-sulfonic acid
CID 91245688
2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
CID 136632797
cobalt(2+);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-6,15,24,33-tetrasulfonic acid
CID 24894579
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 136727664
6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 136815300
8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
CID 10085758
6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid
CID 123979523
9-methylidenefluorene-2,7-disulfonic acid
CID 130291005
3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642147
zinc 2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonic acid
CID 58289153

Frequently Asked Questions

What is the IUPAC name of 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid?
The IUPAC name of 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid (CID 136722617) is 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid.
What is the SMILES notation for 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid?
The canonical SMILES for 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1cc(S(=O)(=O)O)ccc51)-c1cc(S(=O)(=O)O)ccc1-4)c1cc(S(=O)(=O)O)ccc31.
What is the InChIKey of 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid?
The InChIKey is VUVOXKKVDOMARX-BZSVVLFOSA-N. The full InChI is InChI=1S/C36H22N4O12S4/c41-53(42,43)17-1-5-21-25(9-17)33-14-30-23-7-3-19(55(47,48)49)11-27(23)35(39-30)16-32-24-8-4-20(56(50,51)52)12-28(24)36(40-32)15-31-22-6-2-18(54(44,45)46)10-26(22)34(38-31)13-29(21)37-33/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b29-13-,30-14-,31-15-,32-16-,33-14-,34-13-,35-16-,36-15-.
What are the key properties of 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid?
37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid has a molecular weight of 830.86 g/mol, XLogP of 6.28, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid is sourced from PubChem (CID 136722617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).