1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene

C25H24S2 — CID 102126591

IUPAC1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene
SMILESCCC12Sc3ccccc3C1=C1CCCC1=C1c3ccccc3SC12CC
InChIInChI=1S/C25H24S2/c1-3-24-22(18-10-5-7-14-20(18)26-24)16-12-9-13-17(16)23-19-11-6-8-15-21(19)27-25(23,24)4-2/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3
InChIKeyZJSBYSHODGTMMG-UHFFFAOYSA-N
MW388.60 g/mol
LogP7.60
Rot. Bonds2

About 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene

1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene (PubChem CID 102126591) has the molecular formula C25H24S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene.

Molecular Properties

Compound Name1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene
PubChem CID102126591
Molecular FormulaC25H24S2
Molecular Weight388.60 g/mol
Exact Mass388.13
IUPAC Name1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene
SMILESCCC12Sc3ccccc3C1=C1CCCC1=C1c3ccccc3SC12CC
InChIInChI=1S/C25H24S2/c1-3-24-22(18-10-5-7-14-20(18)26-24)16-12-9-13-17(16)23-19-11-6-8-15-21(19)27-25(23,24)4-2/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3
InChIKeyZJSBYSHODGTMMG-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
The IUPAC name of 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene (CID 102126591) is 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene.
What is the SMILES notation for 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
The canonical SMILES for 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene is CCC12Sc3ccccc3C1=C1CCCC1=C1c3ccccc3SC12CC.
What is the InChIKey of 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
The InChIKey is ZJSBYSHODGTMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24S2/c1-3-24-22(18-10-5-7-14-20(18)26-24)16-12-9-13-17(16)23-19-11-6-8-15-21(19)27-25(23,24)4-2/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3.
What are the key properties of 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene has a molecular weight of 388.60 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene is sourced from PubChem (CID 102126591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).