8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C22H12S3 — CID 66661576

IUPAC8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(-c2cccc3sc4c5sc6ccccc6c5sc4c23)cc1
InChIInChI=1S/C22H12S3/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)20-22(24-17)21-19(25-20)15-9-4-5-11-16(15)23-21/h1-12H
InChIKeyDIVCQJXLYLQCSR-UHFFFAOYSA-N
MW372.54 g/mol
LogP8.15
Rot. Bonds1

About 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 66661576) has the molecular formula C22H12S3 and a molecular weight of 372.54 g/mol. Its IUPAC name is 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID66661576
Molecular FormulaC22H12S3
Molecular Weight372.54 g/mol
Exact Mass372.01
IUPAC Name8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(-c2cccc3sc4c5sc6ccccc6c5sc4c23)cc1
InChIInChI=1S/C22H12S3/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)20-22(24-17)21-19(25-20)15-9-4-5-11-16(15)23-21/h1-12H
InChIKeyDIVCQJXLYLQCSR-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Related Compounds

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CID 156519950
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 66661576) is 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc(-c2cccc3sc4c5sc6ccccc6c5sc4c23)cc1.
What is the InChIKey of 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is DIVCQJXLYLQCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12S3/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)20-22(24-17)21-19(25-20)15-9-4-5-11-16(15)23-21/h1-12H.
What are the key properties of 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 372.54 g/mol, XLogP of 8.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 66661576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).