aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite

C32H20AlClN8O12S4-4 — CID 156614097

IUPACaluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite
SMILESO=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].[Al+3].[Cl-].[H+].[H+].[H+].[H+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.Al.ClH.4H2O3S/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;4*1-4(2)3/h1-16H;;1H;4*(H2,1,2,3)/q-2;+3;;;;;/p-5
InChIKeyBKNATIRENABORL-UHFFFAOYSA-I
MW899.26 g/mol
LogP-0.82
Rot. Bonds

About aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite

aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite (PubChem CID 156614097) has the molecular formula C32H20AlClN8O12S4-4 and a molecular weight of 899.26 g/mol. Its IUPAC name is aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite.

Molecular Properties

Compound Namealuminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite
PubChem CID156614097
Molecular FormulaC32H20AlClN8O12S4-4
Molecular Weight899.26 g/mol
Exact Mass897.96
IUPAC Namealuminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite
SMILESO=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].[Al+3].[Cl-].[H+].[H+].[H+].[H+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.Al.ClH.4H2O3S/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;4*1-4(2)3/h1-16H;;1H;4*(H2,1,2,3)/q-2;+3;;;;;/p-5
InChIKeyBKNATIRENABORL-UHFFFAOYSA-I
XLogP-0.82
TPSA358.30 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite with MolForge

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Frequently Asked Questions

What is the IUPAC name of aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite?
The IUPAC name of aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite (CID 156614097) is aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite.
What is the SMILES notation for aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite?
The canonical SMILES for aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite is O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].[Al+3].[Cl-].[H+].[H+].[H+].[H+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite?
The InChIKey is BKNATIRENABORL-UHFFFAOYSA-I. The full InChI is InChI=1S/C32H16N8.Al.ClH.4H2O3S/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;4*1-4(2)3/h1-16H;;1H;4*(H2,1,2,3)/q-2;+3;;;;;/p-5.
What are the key properties of aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite?
aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite has a molecular weight of 899.26 g/mol, XLogP of -0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite is sourced from PubChem (CID 156614097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).