bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide

C20H21N3O4S2 — CID 139063783

IUPACbis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide
SMILESCC#N.CC#N.O=S1(=O)NS(=O)(=O)c2cc3ccc2CCc2ccc(cc21)CC3
InChIInChI=1S/C16H15NO4S2.2C2H3N/c18-22(19)15-9-11-1-2-12-4-6-14(8-7-13(15)5-3-11)16(10-12)23(20,21)17-22;2*1-2-3/h3-6,9-10,17H,1-2,7-8H2;2*1H3
InChIKeyXCMLSWSJMFDRCR-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.61
Rot. Bonds

About bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide

bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide (PubChem CID 139063783) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide.

Molecular Properties

Compound Namebis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide
PubChem CID139063783
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Namebis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide
SMILESCC#N.CC#N.O=S1(=O)NS(=O)(=O)c2cc3ccc2CCc2ccc(cc21)CC3
InChIInChI=1S/C16H15NO4S2.2C2H3N/c18-22(19)15-9-11-1-2-12-4-6-14(8-7-13(15)5-3-11)16(10-12)23(20,21)17-22;2*1-2-3/h3-6,9-10,17H,1-2,7-8H2;2*1H3
InChIKeyXCMLSWSJMFDRCR-UHFFFAOYSA-N
XLogP2.61
TPSA127.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide?
The IUPAC name of bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide (CID 139063783) is bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide.
What is the SMILES notation for bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide?
The canonical SMILES for bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide is CC#N.CC#N.O=S1(=O)NS(=O)(=O)c2cc3ccc2CCc2ccc(cc21)CC3.
What is the InChIKey of bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide?
The InChIKey is XCMLSWSJMFDRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2.2C2H3N/c18-22(19)15-9-11-1-2-12-4-6-14(8-7-13(15)5-3-11)16(10-12)23(20,21)17-22;2*1-2-3/h3-6,9-10,17H,1-2,7-8H2;2*1H3.
What are the key properties of bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide?
bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide has a molecular weight of 431.54 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);13λ6,15λ6-dithia-14-azatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene 13,13,15,15-tetraoxide is sourced from PubChem (CID 139063783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).