6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene

C14H4Cl2N2S3 — CID 139356971

IUPAC6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
SMILESClc1nc2cc3sc4cc5nc(Cl)sc5cc4c3cc2s1
InChIInChI=1S/C14H4Cl2N2S3/c15-13-17-7-3-9-5(1-11(7)20-13)6-2-12-8(4-10(6)19-9)18-14(16)21-12/h1-4H
InChIKeyYHHRKYFNWPWJAR-UHFFFAOYSA-N
MW367.31 g/mol
LogP6.58
Rot. Bonds

About 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene

6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene (PubChem CID 139356971) has the molecular formula C14H4Cl2N2S3 and a molecular weight of 367.31 g/mol. Its IUPAC name is 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene.

Molecular Properties

Compound Name6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
PubChem CID139356971
Molecular FormulaC14H4Cl2N2S3
Molecular Weight367.31 g/mol
Exact Mass365.89
IUPAC Name6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
SMILESClc1nc2cc3sc4cc5nc(Cl)sc5cc4c3cc2s1
InChIInChI=1S/C14H4Cl2N2S3/c15-13-17-7-3-9-5(1-11(7)20-13)6-2-12-8(4-10(6)19-9)18-14(16)21-12/h1-4H
InChIKeyYHHRKYFNWPWJAR-UHFFFAOYSA-N
XLogP6.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.31
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
The IUPAC name of 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene (CID 139356971) is 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene.
What is the SMILES notation for 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
The canonical SMILES for 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene is Clc1nc2cc3sc4cc5nc(Cl)sc5cc4c3cc2s1.
What is the InChIKey of 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
The InChIKey is YHHRKYFNWPWJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl2N2S3/c15-13-17-7-3-9-5(1-11(7)20-13)6-2-12-8(4-10(6)19-9)18-14(16)21-12/h1-4H.
What are the key properties of 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene has a molecular weight of 367.31 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene is sourced from PubChem (CID 139356971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).