tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)

C54H54N18O18S6 — CID 161138566

IUPACtris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CSOOO.CSOOO.CSOOO.CSOOO.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2
InChIInChI=1S/3C16H10N6.6CH4O3S/c3*1-2-6-10-9(5-1)17-13-14(18-10)22-16-15(21-13)19-11-7-3-4-8-12(11)20-16;2*1-5(2,3)4;4*1-5-4-3-2/h3*1-8H,(H,17,19,21)(H,18,20,22);2*1H3,(H,2,3,4);4*2H,1H3
InChIKeyAVAVQNOLMGQWAB-UHFFFAOYSA-N
MW1435.54 g/mol
LogP11.87
Rot. Bonds8

About tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)

tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane) (PubChem CID 161138566) has the molecular formula C54H54N18O18S6 and a molecular weight of 1435.54 g/mol. Its IUPAC name is tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane).

Molecular Properties

Compound Nametris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)
PubChem CID161138566
Molecular FormulaC54H54N18O18S6
Molecular Weight1435.54 g/mol
Exact Mass1434.22
IUPAC Nametris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CSOOO.CSOOO.CSOOO.CSOOO.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2
InChIInChI=1S/3C16H10N6.6CH4O3S/c3*1-2-6-10-9(5-1)17-13-14(18-10)22-16-15(21-13)19-11-7-3-4-8-12(11)20-16;2*1-5(2,3)4;4*1-5-4-3-2/h3*1-8H,(H,17,19,21)(H,18,20,22);2*1H3,(H,2,3,4);4*2H,1H3
InChIKeyAVAVQNOLMGQWAB-UHFFFAOYSA-N
XLogP11.87
TPSA490.36 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001435.54
LogP ≤ 511.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)?
The IUPAC name of tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane) (CID 161138566) is tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane).
What is the SMILES notation for tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)?
The canonical SMILES for tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane) is CS(=O)(=O)O.CS(=O)(=O)O.CSOOO.CSOOO.CSOOO.CSOOO.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2.c1ccc2c(c1)Nc1nc3nc4ccccc4nc3nc1N2.
What is the InChIKey of tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)?
The InChIKey is AVAVQNOLMGQWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H10N6.6CH4O3S/c3*1-2-6-10-9(5-1)17-13-14(18-10)22-16-15(21-13)19-11-7-3-4-8-12(11)20-16;2*1-5(2,3)4;4*1-5-4-3-2/h3*1-8H,(H,17,19,21)(H,18,20,22);2*1H3,(H,2,3,4);4*2H,1H3.
What are the key properties of tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)?
tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane) has a molecular weight of 1435.54 g/mol, XLogP of 11.87, 8 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane) is sourced from PubChem (CID 161138566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).