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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride

C32H14Cl4N8O8S4 — CID 6337133

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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)Cl)ccc51)c1cc(S(=O)(=O)Cl)ccc41)-c1cc(S(=O)(=O)Cl)ccc1-3
InChIInChI=1S/C32H14Cl4N8O8S4/c33-53(45,46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(54(34,47)48)2-6-18(22)27(38-30)43-32-24-12-16(56(36,51)52)4-8-20(24)28(40-32)44-31-23-11-15(55(35,49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H2,37,38,39,40,41,42,43,44)
InChIKeyLSIAVDNRKZPPIG-UHFFFAOYSA-N
MW908.59 g/mol
LogP6.58
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride

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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride (PubChem CID 6337133) has the molecular formula C32H14Cl4N8O8S4 and a molecular weight of 908.59 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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride.

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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride
PubChem CID6337133
Molecular FormulaC32H14Cl4N8O8S4
Molecular Weight908.59 g/mol
Exact Mass905.86
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)Cl)ccc51)c1cc(S(=O)(=O)Cl)ccc41)-c1cc(S(=O)(=O)Cl)ccc1-3
InChIInChI=1S/C32H14Cl4N8O8S4/c33-53(45,46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(54(34,47)48)2-6-18(22)27(38-30)43-32-24-12-16(56(36,51)52)4-8-20(24)28(40-32)44-31-23-11-15(55(35,49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H2,37,38,39,40,41,42,43,44)
InChIKeyLSIAVDNRKZPPIG-UHFFFAOYSA-N
XLogP6.58
TPSA245.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.59
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride 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
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
CID 6013640
CID 6013640

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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride?
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride (CID 6337133) 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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride.
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride?
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride is O=S(=O)(Cl)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)Cl)ccc51)c1cc(S(=O)(=O)Cl)ccc41)-c1cc(S(=O)(=O)Cl)ccc1-3.
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride?
The InChIKey is LSIAVDNRKZPPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14Cl4N8O8S4/c33-53(45,46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(54(34,47)48)2-6-18(22)27(38-30)43-32-24-12-16(56(36,51)52)4-8-20(24)28(40-32)44-31-23-11-15(55(35,49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H2,37,38,39,40,41,42,43,44).
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride?
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride has a molecular weight of 908.59 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride is sourced from PubChem (CID 6337133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).