3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C26H22N2S2 — CID 70938456

IUPAC3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCSc1ccc2c3ccc4c(ccc5c6ccc(SC)cc6n(C)c54)c3n(C)c2c1
InChIInChI=1S/C26H22N2S2/c1-27-23-13-15(29-3)5-7-17(23)19-9-12-22-21(25(19)27)11-10-20-18-8-6-16(30-4)14-24(18)28(2)26(20)22/h5-14H,1-4H3
InChIKeySZTNKQANMVSOTC-UHFFFAOYSA-N
MW426.61 g/mol
LogP7.57
Rot. Bonds2

About 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 70938456) has the molecular formula C26H22N2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID70938456
Molecular FormulaC26H22N2S2
Molecular Weight426.61 g/mol
Exact Mass426.12
IUPAC Name3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCSc1ccc2c3ccc4c(ccc5c6ccc(SC)cc6n(C)c54)c3n(C)c2c1
InChIInChI=1S/C26H22N2S2/c1-27-23-13-15(29-3)5-7-17(23)19-9-12-22-21(25(19)27)11-10-20-18-8-6-16(30-4)14-24(18)28(2)26(20)22/h5-14H,1-4H3
InChIKeySZTNKQANMVSOTC-UHFFFAOYSA-N
XLogP7.57
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 70938456) is 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is CSc1ccc2c3ccc4c(ccc5c6ccc(SC)cc6n(C)c54)c3n(C)c2c1.
What is the InChIKey of 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is SZTNKQANMVSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2S2/c1-27-23-13-15(29-3)5-7-17(23)19-9-12-22-21(25(19)27)11-10-20-18-8-6-16(30-4)14-24(18)28(2)26(20)22/h5-14H,1-4H3.
What are the key properties of 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 426.61 g/mol, XLogP of 7.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dimethyl-6,18-bis(methylsulfanyl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 70938456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).