5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate

C36H21N6O10S5- — CID 146429692

IUPAC5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate
SMILESO=S([O-])c1nc2c(nc1S(=O)(=O)c1ccccc1)c1nc(S(=O)(=O)c3ccccc3)cnc1c1nc(S(=O)(=O)c3ccccc3)c(S(=O)(=O)c3ccccc3)nc21
InChIInChI=1S/C36H22N6O10S5/c43-53(44)33-34(55(47,48)23-15-7-2-8-16-23)40-31-28-27(37-21-26(38-28)54(45,46)22-13-5-1-6-14-22)29-32(30(31)39-33)42-36(57(51,52)25-19-11-4-12-20-25)35(41-29)56(49,50)24-17-9-3-10-18-24/h1-21H,(H,43,44)/p-1
InChIKeyRNFAEANCFFFSJG-UHFFFAOYSA-M
MW857.93 g/mol
LogP4.09
Rot. Bonds9

About 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate

5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate (PubChem CID 146429692) has the molecular formula C36H21N6O10S5- and a molecular weight of 857.93 g/mol. Its IUPAC name is 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate.

Molecular Properties

Compound Name5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate
PubChem CID146429692
Molecular FormulaC36H21N6O10S5-
Molecular Weight857.93 g/mol
Exact Mass856.99
IUPAC Name5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate
SMILESO=S([O-])c1nc2c(nc1S(=O)(=O)c1ccccc1)c1nc(S(=O)(=O)c3ccccc3)cnc1c1nc(S(=O)(=O)c3ccccc3)c(S(=O)(=O)c3ccccc3)nc21
InChIInChI=1S/C36H22N6O10S5/c43-53(44)33-34(55(47,48)23-15-7-2-8-16-23)40-31-28-27(37-21-26(38-28)54(45,46)22-13-5-1-6-14-22)29-32(30(31)39-33)42-36(57(51,52)25-19-11-4-12-20-25)35(41-29)56(49,50)24-17-9-3-10-18-24/h1-21H,(H,43,44)/p-1
InChIKeyRNFAEANCFFFSJG-UHFFFAOYSA-M
XLogP4.09
TPSA254.03 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.93
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate with MolForge

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Related Compounds

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CID 58835712
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Frequently Asked Questions

What is the IUPAC name of 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate?
The IUPAC name of 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate (CID 146429692) is 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate.
What is the SMILES notation for 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate?
The canonical SMILES for 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate is O=S([O-])c1nc2c(nc1S(=O)(=O)c1ccccc1)c1nc(S(=O)(=O)c3ccccc3)cnc1c1nc(S(=O)(=O)c3ccccc3)c(S(=O)(=O)c3ccccc3)nc21.
What is the InChIKey of 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate?
The InChIKey is RNFAEANCFFFSJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H22N6O10S5/c43-53(44)33-34(55(47,48)23-15-7-2-8-16-23)40-31-28-27(37-21-26(38-28)54(45,46)22-13-5-1-6-14-22)29-32(30(31)39-33)42-36(57(51,52)25-19-11-4-12-20-25)35(41-29)56(49,50)24-17-9-3-10-18-24/h1-21H,(H,43,44)/p-1.
What are the key properties of 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate?
5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate has a molecular weight of 857.93 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,16,17-tetrakis(benzenesulfonyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-4-sulfinate is sourced from PubChem (CID 146429692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).