5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene

C16H8N2S3 — CID 102580102

IUPAC5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene
SMILESc1cc2c([nH]c3c4[nH]c5ccsc5c4c4cscc4c23)s1
InChIInChI=1S/C16H8N2S3/c1-3-21-16-7(1)11-8-5-19-6-9(8)12-14(13(11)18-16)17-10-2-4-20-15(10)12/h1-6,17-18H
InChIKeyOLFBOSNUVLJTDX-UHFFFAOYSA-N
MW324.45 g/mol
LogP6.29
Rot. Bonds

About 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene

5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene (PubChem CID 102580102) has the molecular formula C16H8N2S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene.

Molecular Properties

Compound Name5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene
PubChem CID102580102
Molecular FormulaC16H8N2S3
Molecular Weight324.45 g/mol
Exact Mass323.98
IUPAC Name5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene
SMILESc1cc2c([nH]c3c4[nH]c5ccsc5c4c4cscc4c23)s1
InChIInChI=1S/C16H8N2S3/c1-3-21-16-7(1)11-8-5-19-6-9(8)12-14(13(11)18-16)17-10-2-4-20-15(10)12/h1-6,17-18H
InChIKeyOLFBOSNUVLJTDX-UHFFFAOYSA-N
XLogP6.29
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene?
The IUPAC name of 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene (CID 102580102) is 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene.
What is the SMILES notation for 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene?
The canonical SMILES for 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene is c1cc2c([nH]c3c4[nH]c5ccsc5c4c4cscc4c23)s1.
What is the InChIKey of 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene?
The InChIKey is OLFBOSNUVLJTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2S3/c1-3-21-16-7(1)11-8-5-19-6-9(8)12-14(13(11)18-16)17-10-2-4-20-15(10)12/h1-6,17-18H.
What are the key properties of 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene?
5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene has a molecular weight of 324.45 g/mol, XLogP of 6.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene is sourced from PubChem (CID 102580102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).