11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene

C24H16O2S2 — CID 134578727

IUPAC11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene
SMILESCOc1cc2c(cc(OC)c3c4ccsc4ccc23)c2ccc3sccc3c12
InChIInChI=1S/C24H16O2S2/c1-25-19-11-17-14-4-6-22-16(8-10-28-22)24(14)20(26-2)12-18(17)13-3-5-21-15(23(13)19)7-9-27-21/h3-12H,1-2H3
InChIKeyHCFOILAHAJXEKE-UHFFFAOYSA-N
MW400.52 g/mol
LogP7.59
Rot. Bonds2

About 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene

11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene (PubChem CID 134578727) has the molecular formula C24H16O2S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene.

Molecular Properties

Compound Name11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene
PubChem CID134578727
Molecular FormulaC24H16O2S2
Molecular Weight400.52 g/mol
Exact Mass400.06
IUPAC Name11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene
SMILESCOc1cc2c(cc(OC)c3c4ccsc4ccc23)c2ccc3sccc3c12
InChIInChI=1S/C24H16O2S2/c1-25-19-11-17-14-4-6-22-16(8-10-28-22)24(14)20(26-2)12-18(17)13-3-5-21-15(23(13)19)7-9-27-21/h3-12H,1-2H3
InChIKeyHCFOILAHAJXEKE-UHFFFAOYSA-N
XLogP7.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene with MolForge

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Related Compounds

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CID 102163826
5,6-dimethoxy-4-methyl-1-benzothiophene
CID 131080478
4-chloro-5-(chloromethyl)-6-methoxy-1-benzothiophene
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3-methoxy-2-(3-methoxythiophen-2-yl)thiophene
CID 10609306
5-iodo-6-methoxy-1-benzothiophen-4-amine
CID 130955850
19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene
CID 71560472
4-methoxy-1-benzothiophene-5-carbaldehyde
CID 18542549
2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 102452050
4,7-dimethoxy-1-benzothiophene
CID 11095506
6-methoxy-5-methylsulfanyl-1-benzothiophene-4-thiol
CID 130971317
6-methoxy-4-methyl-1-benzothiophene-5-carbaldehyde
CID 130941192
6,9-dimethoxyphenanthro[9,10-b]thiophene
CID 89375674

Frequently Asked Questions

What is the IUPAC name of 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene?
The IUPAC name of 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene (CID 134578727) is 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene.
What is the SMILES notation for 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene?
The canonical SMILES for 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene is COc1cc2c(cc(OC)c3c4ccsc4ccc23)c2ccc3sccc3c12.
What is the InChIKey of 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene?
The InChIKey is HCFOILAHAJXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2S2/c1-25-19-11-17-14-4-6-22-16(8-10-28-22)24(14)20(26-2)12-18(17)13-3-5-21-15(23(13)19)7-9-27-21/h3-12H,1-2H3.
What are the key properties of 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene?
11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene has a molecular weight of 400.52 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene is sourced from PubChem (CID 134578727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).