5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene

C12H4I2S3 — CID 177413946

IUPAC5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene
SMILESIc1cc2cc3c(cc2s1)sc1sc(I)cc13
InChIInChI=1S/C12H4I2S3/c13-10-2-5-1-6-7-3-11(14)17-12(7)16-9(6)4-8(5)15-10/h1-4H
InChIKeyNEFVPXNUSZFHOZ-UHFFFAOYSA-N
MW498.17 g/mol
LogP6.54
Rot. Bonds

About 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene

5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene (PubChem CID 177413946) has the molecular formula C12H4I2S3 and a molecular weight of 498.17 g/mol. Its IUPAC name is 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene.

Molecular Properties

Compound Name5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene
PubChem CID177413946
Molecular FormulaC12H4I2S3
Molecular Weight498.17 g/mol
Exact Mass497.76
IUPAC Name5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene
SMILESIc1cc2cc3c(cc2s1)sc1sc(I)cc13
InChIInChI=1S/C12H4I2S3/c13-10-2-5-1-6-7-3-11(14)17-12(7)16-9(6)4-8(5)15-10/h1-4H
InChIKeyNEFVPXNUSZFHOZ-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.17
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2,5-diiodo-1-benzothiophene-6-thiol
CID 131029434
16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine
CID 138592675
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
6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 164729633
2,4-diiodo-1-benzothiophene-6-carbaldehyde
CID 130969246
12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
CID 102138832
6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 167298952
5-(difluoromethyl)-2-iodo-6-methyl-1-benzothiophene
CID 131091630
2-iodothieno[3,2-g][1]benzothiole
CID 144775471
13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
CID 71255913
6,9,15,18-tetrathiahexacyclo[10.10.0.03,10.04,8.014,21.016,20]docosa-1,3(10),4,7,11,13,16,19,21-nonaene
CID 145051424

Frequently Asked Questions

What is the IUPAC name of 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene?
The IUPAC name of 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene (CID 177413946) is 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene.
What is the SMILES notation for 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene?
The canonical SMILES for 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene is Ic1cc2cc3c(cc2s1)sc1sc(I)cc13.
What is the InChIKey of 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene?
The InChIKey is NEFVPXNUSZFHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4I2S3/c13-10-2-5-1-6-7-3-11(14)17-12(7)16-9(6)4-8(5)15-10/h1-4H.
What are the key properties of 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene?
5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene has a molecular weight of 498.17 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene is sourced from PubChem (CID 177413946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).