34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

C36H26N8O9S3 — CID 137286250

IUPAC34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
SMILESCC(C)(C)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1cc(S(=O)(=O)O)ccc1-6)c1cc(S(=O)(=O)O)ccc51)-c1cc(S(=O)(=O)O)ccc1-4
InChIInChI=1S/C36H26N8O9S3/c1-36(2,3)16-4-8-20-24(12-16)32-38-28(20)37-29-21-9-5-17(54(45,46)47)13-25(21)33(39-29)40-30-22-10-6-18(55(48,49)50)14-26(22)34(41-30)42-31-23-11-7-19(56(51,52)53)15-27(23)35(43-31)44-32/h4-15H,1-3H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,37,38,39,40,41,42,43,44)
InChIKeyYSOXYEQJRLACHO-UHFFFAOYSA-N
MW810.85 g/mol
LogP5.91
Rot. Bonds3

About 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (PubChem CID 137286250) has the molecular formula C36H26N8O9S3 and a molecular weight of 810.85 g/mol. Its IUPAC name is 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

Molecular Properties

Compound Name34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
PubChem CID137286250
Molecular FormulaC36H26N8O9S3
Molecular Weight810.85 g/mol
Exact Mass810.10
IUPAC Name34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
SMILESCC(C)(C)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1cc(S(=O)(=O)O)ccc1-6)c1cc(S(=O)(=O)O)ccc51)-c1cc(S(=O)(=O)O)ccc1-4
InChIInChI=1S/C36H26N8O9S3/c1-36(2,3)16-4-8-20-24(12-16)32-38-28(20)37-29-21-9-5-17(54(45,46)47)13-25(21)33(39-29)40-30-22-10-6-18(55(48,49)50)14-26(22)34(41-30)42-31-23-11-7-19(56(51,52)53)15-27(23)35(43-31)44-32/h4-15H,1-3H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,37,38,39,40,41,42,43,44)
InChIKeyYSOXYEQJRLACHO-UHFFFAOYSA-N
XLogP5.91
TPSA272.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic 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

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
CID 76045758
CID 76045758
CID 171666230
CID 171666230
Phthalocyanine tetrasulfonic acid
CID 135406773
Luxol Fast Blue MBS
CID 139031840
CID 6013640
CID 6013640
ZN(II) Phthalocyanine tetrasulfonic acid
CID 6517763
Zinc(II) phthalocyanine trisulfonic acid
CID 75012729
Cuprate(1-), [29H,31H-phthalocyanine-2-sulfonato(3-)-kappaN29,kappaN30,kappaN31,kappaN32]-, sodium (1:1), (SP-4-2)-
CID 167057
Barium (29H,31H-phthalocyaninedisulphonato(4-)-N29,N30,N31,N32)cuprate(2-)
CID 171827

Frequently Asked Questions

What is the IUPAC name of 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
The IUPAC name of 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (CID 137286250) is 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.
What is the SMILES notation for 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
The canonical SMILES for 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is CC(C)(C)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1cc(S(=O)(=O)O)ccc1-6)c1cc(S(=O)(=O)O)ccc51)-c1cc(S(=O)(=O)O)ccc1-4.
What is the InChIKey of 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
The InChIKey is YSOXYEQJRLACHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N8O9S3/c1-36(2,3)16-4-8-20-24(12-16)32-38-28(20)37-29-21-9-5-17(54(45,46)47)13-25(21)33(39-29)40-30-22-10-6-18(55(48,49)50)14-26(22)34(41-30)42-31-23-11-7-19(56(51,52)53)15-27(23)35(43-31)44-32/h4-15H,1-3H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,37,38,39,40,41,42,43,44).
What are the key properties of 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid has a molecular weight of 810.85 g/mol, XLogP of 5.91, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 34-tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 137286250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).