tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)

C96H156Fe4N24O36S12 — CID 173136509

IUPACtetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)
SMILESO=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C32H56N8O12S4.4Fe/c3*41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;;;;/h3*13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;;;4*+3/p-12
InChIKeyLTDAUDNIMAAFLW-UHFFFAOYSA-B
MW2830.62 g/mol
LogP-9.91
Rot. Bonds12

About tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)

tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate) (PubChem CID 173136509) has the molecular formula C96H156Fe4N24O36S12 and a molecular weight of 2830.62 g/mol. Its IUPAC name is tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate).

Molecular Properties

Compound Nametetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)
PubChem CID173136509
Molecular FormulaC96H156Fe4N24O36S12
Molecular Weight2830.62 g/mol
Exact Mass2828.52
IUPAC Nametetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)
SMILESO=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C32H56N8O12S4.4Fe/c3*41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;;;;/h3*13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;;;4*+3/p-12
InChIKeyLTDAUDNIMAAFLW-UHFFFAOYSA-B
XLogP-9.91
TPSA975.12 Ų
H-Bond Donors24
H-Bond Acceptors60
Rotatable Bonds12
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002830.62
LogP ≤ 5-9.91
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)?
The IUPAC name of tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate) (CID 173136509) is tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate).
What is the SMILES notation for tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)?
The canonical SMILES for tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate) is O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Fe+3].[Fe+3].[Fe+3].[Fe+3].
What is the InChIKey of tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)?
The InChIKey is LTDAUDNIMAAFLW-UHFFFAOYSA-B. The full InChI is InChI=1S/3C32H56N8O12S4.4Fe/c3*41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;;;;/h3*13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;;;4*+3/p-12.
What are the key properties of tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate)?
tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate) has a molecular weight of 2830.62 g/mol, XLogP of -9.91, 12 rotatable bonds, 24 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iron(3+));tris(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]tetracontane-5,6,7,8-tetrasulfonate) is sourced from PubChem (CID 173136509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).