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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid

C32H18N8O6S2 — CID 15140074

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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1ccccc21
InChIInChI=1S/C32H18N8O6S2/c41-47(42,43)15-9-11-21-23(13-15)31-37-27-19-7-3-4-8-20(19)28(34-27)38-32-24-14-16(48(44,45)46)10-12-22(24)30(40-32)36-26-18-6-2-1-5-17(18)25(33-26)35-29(21)39-31/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)
InChIKeyKJVCSGSXHBADFV-UHFFFAOYSA-N
MW674.68 g/mol
LogP5.36
Rot. Bonds2

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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid (PubChem CID 15140074) has the molecular formula C32H18N8O6S2 and a molecular weight of 674.68 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid
PubChem CID15140074
Molecular FormulaC32H18N8O6S2
Molecular Weight674.68 g/mol
Exact Mass674.08
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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1ccccc21
InChIInChI=1S/C32H18N8O6S2/c41-47(42,43)15-9-11-21-23(13-15)31-37-27-19-7-3-4-8-20(19)28(34-27)38-32-24-14-16(48(44,45)46)10-12-22(24)30(40-32)36-26-18-6-2-1-5-17(18)25(33-26)35-29(21)39-31/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)
InChIKeyKJVCSGSXHBADFV-UHFFFAOYSA-N
XLogP5.36
TPSA217.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic 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
Manganese, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
CID 135702311
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
Direct blue 86
CID 53488190
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
Phthalocyanine Tin(IV) Dichloride
CID 136342853

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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid (CID 15140074) 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1ccccc21.
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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid?
The InChIKey is KJVCSGSXHBADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O6S2/c41-47(42,43)15-9-11-21-23(13-15)31-37-27-19-7-3-4-8-20(19)28(34-27)38-32-24-14-16(48(44,45)46)10-12-22(24)30(40-32)36-26-18-6-2-1-5-17(18)25(33-26)35-29(21)39-31/h1-14H,(H,41,42,43)(H,44,45,46)(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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid has a molecular weight of 674.68 g/mol, XLogP of 5.36, 2 rotatable bonds, 4 hydrogen bond donors, and 10 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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,25-disulfonic acid is sourced from PubChem (CID 15140074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).