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(vanadium)

C96H156N24O36S12V4-12 — CID 173451918

IUPACtris(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(vanadium)
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.[V].[V].[V].[V]
InChIInChI=1S/3C32H56N8O12S4.4V/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);;;;/p-12
InChIKeyVBWBZBVAAYJMBK-UHFFFAOYSA-B
MW2811.02 g/mol
LogP-9.91
Rot. Bonds12

About 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(vanadium)

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(vanadium) (PubChem CID 173451918) has the molecular formula C96H156N24O36S12V4-12 and a molecular weight of 2811.02 g/mol. Its IUPAC name is 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(vanadium).

Molecular Properties

Compound Nametris(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(vanadium)
PubChem CID173451918
Molecular FormulaC96H156N24O36S12V4-12
Molecular Weight2811.02 g/mol
Exact Mass2808.56
IUPAC Nametris(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(vanadium)
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.[V].[V].[V].[V]
InChIInChI=1S/3C32H56N8O12S4.4V/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);;;;/p-12
InChIKeyVBWBZBVAAYJMBK-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 ≤ 5002811.02
LogP ≤ 5-9.91
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze 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(vanadium) with MolForge

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Related Compounds

dicopper;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 173034874
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
tetrasodium;hydride;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;bis(oxovanadium(2+))
CID 173227947
CID 173275250
CID 173275250
tetragallium;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-trisulfonate);trichloride
CID 173010370
indium(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-sulfonate)
CID 173046759
nickel;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-tetrasulfonic acid
CID 173078670
copper;azane;bis(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-sulfonate)
CID 173289299
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;vanadium;zirconium
CID 174287181
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;ytterbium
CID 173214705
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;yttrium
CID 173092154
iron;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-disulfonic acid
CID 173181037

Frequently Asked Questions

What is the IUPAC name of 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(vanadium)?
The IUPAC name of 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(vanadium) (CID 173451918) is 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(vanadium).
What is the SMILES notation for 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(vanadium)?
The canonical SMILES for 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(vanadium) 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.[V].[V].[V].[V].
What is the InChIKey of 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(vanadium)?
The InChIKey is VBWBZBVAAYJMBK-UHFFFAOYSA-B. The full InChI is InChI=1S/3C32H56N8O12S4.4V/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);;;;/p-12.
What are the key properties of 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(vanadium)?
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(vanadium) has a molecular weight of 2811.02 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 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(vanadium) is sourced from PubChem (CID 173451918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).