4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene

C14H10I2O4S2 — CID 101424679

IUPAC4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene
SMILESIc1cc2c(s1)-c1sc(I)cc1C13OCCOC21OCCO3
InChIInChI=1S/C14H10I2O4S2/c15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14/h5-6H,1-4H2
InChIKeyNHHUXKZMYAVOOC-UHFFFAOYSA-N
MW560.17 g/mol
LogP4.10
Rot. Bonds

About 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene

4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene (PubChem CID 101424679) has the molecular formula C14H10I2O4S2 and a molecular weight of 560.17 g/mol. Its IUPAC name is 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene.

Molecular Properties

Compound Name4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene
PubChem CID101424679
Molecular FormulaC14H10I2O4S2
Molecular Weight560.17 g/mol
Exact Mass559.81
IUPAC Name4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene
SMILESIc1cc2c(s1)-c1sc(I)cc1C13OCCOC21OCCO3
InChIInChI=1S/C14H10I2O4S2/c15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14/h5-6H,1-4H2
InChIKeyNHHUXKZMYAVOOC-UHFFFAOYSA-N
XLogP4.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.17
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
The IUPAC name of 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene (CID 101424679) is 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene.
What is the SMILES notation for 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
The canonical SMILES for 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene is Ic1cc2c(s1)-c1sc(I)cc1C13OCCOC21OCCO3.
What is the InChIKey of 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
The InChIKey is NHHUXKZMYAVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10I2O4S2/c15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14/h5-6H,1-4H2.
What are the key properties of 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene has a molecular weight of 560.17 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diiodo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene is sourced from PubChem (CID 101424679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).