6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene

C16H6Br2S3 — CID 118311416

IUPAC6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
SMILESBrc1cc2cc3sc4cc5cc(Br)sc5cc4c3cc2s1
InChIInChI=1S/C16H6Br2S3/c17-15-3-7-1-13-9(5-11(7)20-15)10-6-12-8(2-14(10)19-13)4-16(18)21-12/h1-6H
InChIKeyKRQRDVVOHWZLHL-UHFFFAOYSA-N
MW454.23 g/mol
LogP8.01
Rot. Bonds

About 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene

6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene (PubChem CID 118311416) has the molecular formula C16H6Br2S3 and a molecular weight of 454.23 g/mol. Its IUPAC name is 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene.

Molecular Properties

Compound Name6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
PubChem CID118311416
Molecular FormulaC16H6Br2S3
Molecular Weight454.23 g/mol
Exact Mass451.80
IUPAC Name6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
SMILESBrc1cc2cc3sc4cc5cc(Br)sc5cc4c3cc2s1
InChIInChI=1S/C16H6Br2S3/c17-15-3-7-1-13-9(5-11(7)20-15)10-6-12-8(2-14(10)19-13)4-16(18)21-12/h1-6H
InChIKeyKRQRDVVOHWZLHL-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.23
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The IUPAC name of 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene (CID 118311416) is 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene.
What is the SMILES notation for 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The canonical SMILES for 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene is Brc1cc2cc3sc4cc5cc(Br)sc5cc4c3cc2s1.
What is the InChIKey of 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The InChIKey is KRQRDVVOHWZLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2S3/c17-15-3-7-1-13-9(5-11(7)20-15)10-6-12-8(2-14(10)19-13)4-16(18)21-12/h1-6H.
What are the key properties of 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene has a molecular weight of 454.23 g/mol, XLogP of 8.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene is sourced from PubChem (CID 118311416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).