7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione

C18H6I2O2S2 — CID 66695716

IUPAC7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
SMILESO=C1c2cc3cc(I)sc3cc2C(=O)c2cc3cc(I)sc3cc21
InChIInChI=1S/C18H6I2O2S2/c19-15-3-7-1-9-11(5-13(7)23-15)18(22)10-2-8-4-16(20)24-14(8)6-12(10)17(9)21/h1-6H
InChIKeyFBDHQSIQTYVMLV-UHFFFAOYSA-N
MW572.19 g/mol
LogP6.10
Rot. Bonds

About 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione

7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione (PubChem CID 66695716) has the molecular formula C18H6I2O2S2 and a molecular weight of 572.19 g/mol. Its IUPAC name is 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione.

Molecular Properties

Compound Name7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
PubChem CID66695716
Molecular FormulaC18H6I2O2S2
Molecular Weight572.19 g/mol
Exact Mass571.79
IUPAC Name7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
SMILESO=C1c2cc3cc(I)sc3cc2C(=O)c2cc3cc(I)sc3cc21
InChIInChI=1S/C18H6I2O2S2/c19-15-3-7-1-9-11(5-13(7)23-15)18(22)10-2-8-4-16(20)24-14(8)6-12(10)17(9)21/h1-6H
InChIKeyFBDHQSIQTYVMLV-UHFFFAOYSA-N
XLogP6.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.19
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The IUPAC name of 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione (CID 66695716) is 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione.
What is the SMILES notation for 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The canonical SMILES for 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione is O=C1c2cc3cc(I)sc3cc2C(=O)c2cc3cc(I)sc3cc21.
What is the InChIKey of 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The InChIKey is FBDHQSIQTYVMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6I2O2S2/c19-15-3-7-1-9-11(5-13(7)23-15)18(22)10-2-8-4-16(20)24-14(8)6-12(10)17(9)21/h1-6H.
What are the key properties of 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione has a molecular weight of 572.19 g/mol, XLogP of 6.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione is sourced from PubChem (CID 66695716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).