4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene

C26H20S2 — CID 176887456

IUPAC4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene
SMILESCCc1cc2c(s1)c1c(c3ccsc32)=c2c(CCc3ccccc3)cccc2=1
InChIInChI=1S/C26H20S2/c1-2-18-15-21-25-20(13-14-27-25)23-22-17(12-11-16-7-4-3-5-8-16)9-6-10-19(22)24(23)26(21)28-18/h3-10,13-15H,2,11-12H2,1H3
InChIKeyPJXRWTRVHKFOFI-UHFFFAOYSA-N
MW396.58 g/mol
LogP7.35
Rot. Bonds4

About 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene

4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene (PubChem CID 176887456) has the molecular formula C26H20S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene.

Molecular Properties

Compound Name4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene
PubChem CID176887456
Molecular FormulaC26H20S2
Molecular Weight396.58 g/mol
Exact Mass396.10
IUPAC Name4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene
SMILESCCc1cc2c(s1)c1c(c3ccsc32)=c2c(CCc3ccccc3)cccc2=1
InChIInChI=1S/C26H20S2/c1-2-18-15-21-25-20(13-14-27-25)23-22-17(12-11-16-7-4-3-5-8-16)9-6-10-19(22)24(23)26(21)28-18/h3-10,13-15H,2,11-12H2,1H3
InChIKeyPJXRWTRVHKFOFI-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
The IUPAC name of 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene (CID 176887456) is 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene.
What is the SMILES notation for 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
The canonical SMILES for 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene is CCc1cc2c(s1)c1c(c3ccsc32)=c2c(CCc3ccccc3)cccc2=1.
What is the InChIKey of 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
The InChIKey is PJXRWTRVHKFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20S2/c1-2-18-15-21-25-20(13-14-27-25)23-22-17(12-11-16-7-4-3-5-8-16)9-6-10-19(22)24(23)26(21)28-18/h3-10,13-15H,2,11-12H2,1H3.
What are the key properties of 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene has a molecular weight of 396.58 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene is sourced from PubChem (CID 176887456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).