28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene

C24H11IN2S2 — CID 174285474

IUPAC28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene
SMILESIn1c2cccc3c4ccsc4n4c5c6ccccc6sc5c5ccc1c(c32)c54
InChIInChI=1S/C24H11IN2S2/c25-27-16-6-3-5-12-13-10-11-28-24(13)26-21-15(8-9-17(27)20(21)19(12)16)23-22(26)14-4-1-2-7-18(14)29-23/h1-11H
InChIKeyWYYSPXKWGNHTLL-UHFFFAOYSA-N
MW518.40 g/mol
LogP8.42
Rot. Bonds

About 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene

28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene (PubChem CID 174285474) has the molecular formula C24H11IN2S2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene.

Molecular Properties

Compound Name28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene
PubChem CID174285474
Molecular FormulaC24H11IN2S2
Molecular Weight518.40 g/mol
Exact Mass517.94
IUPAC Name28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene
SMILESIn1c2cccc3c4ccsc4n4c5c6ccccc6sc5c5ccc1c(c32)c54
InChIInChI=1S/C24H11IN2S2/c25-27-16-6-3-5-12-13-10-11-28-24(13)26-21-15(8-9-17(27)20(21)19(12)16)23-22(26)14-4-1-2-7-18(14)29-23/h1-11H
InChIKeyWYYSPXKWGNHTLL-UHFFFAOYSA-N
XLogP8.42
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene?
The IUPAC name of 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene (CID 174285474) is 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene.
What is the SMILES notation for 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene?
The canonical SMILES for 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene is In1c2cccc3c4ccsc4n4c5c6ccccc6sc5c5ccc1c(c32)c54.
What is the InChIKey of 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene?
The InChIKey is WYYSPXKWGNHTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11IN2S2/c25-27-16-6-3-5-12-13-10-11-28-24(13)26-21-15(8-9-17(27)20(21)19(12)16)23-22(26)14-4-1-2-7-18(14)29-23/h1-11H.
What are the key properties of 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene?
28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene has a molecular weight of 518.40 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-iodo-9,25-dithia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),23-dodecaene is sourced from PubChem (CID 174285474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).