10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene

C18H12S2 — CID 118650281

IUPAC10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
SMILESC1=C2c3ccccc3SC2Cc2c1sc1ccccc21
InChIInChI=1S/C18H12S2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-9,17H,10H2
InChIKeyXLCBGVNROGKFQV-UHFFFAOYSA-N
MW292.43 g/mol
LogP5.47
Rot. Bonds

About 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene

10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene (PubChem CID 118650281) has the molecular formula C18H12S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene.

Molecular Properties

Compound Name10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
PubChem CID118650281
Molecular FormulaC18H12S2
Molecular Weight292.43 g/mol
Exact Mass292.04
IUPAC Name10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
SMILESC1=C2c3ccccc3SC2Cc2c1sc1ccccc21
InChIInChI=1S/C18H12S2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-9,17H,10H2
InChIKeyXLCBGVNROGKFQV-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The IUPAC name of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene (CID 118650281) is 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene.
What is the SMILES notation for 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The canonical SMILES for 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene is C1=C2c3ccccc3SC2Cc2c1sc1ccccc21.
What is the InChIKey of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The InChIKey is XLCBGVNROGKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-9,17H,10H2.
What are the key properties of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene has a molecular weight of 292.43 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene is sourced from PubChem (CID 118650281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).