1,2-diethyl-12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene

C25H18F6S2 — CID 102126594

IUPAC1,2-diethyl-12,12,13,13,14,14-hexafluoro-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=C1C(=C3c4ccccc4SC32CC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H18F6S2/c1-3-21-17(13-9-5-7-11-15(13)32-21)19-20(24(28,29)25(30,31)23(19,26)27)18-14-10-6-8-12-16(14)33-22(18,21)4-2/h5-12H,3-4H2,1-2H3
InChIKeyFUMGSIVKRXTFJU-UHFFFAOYSA-N
MW496.54 g/mol
LogP8.34
Rot. Bonds2

About 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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-12,12,13,13,14,14-hexafluoro-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 102126594) has the molecular formula C25H18F6S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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-12,12,13,13,14,14-hexafluoro-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 CID102126594
Molecular FormulaC25H18F6S2
Molecular Weight496.54 g/mol
Exact Mass496.08
IUPAC Name1,2-diethyl-12,12,13,13,14,14-hexafluoro-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=C1C(=C3c4ccccc4SC32CC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H18F6S2/c1-3-21-17(13-9-5-7-11-15(13)32-21)19-20(24(28,29)25(30,31)23(19,26)27)18-14-10-6-8-12-16(14)33-22(18,21)4-2/h5-12H,3-4H2,1-2H3
InChIKeyFUMGSIVKRXTFJU-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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-12,12,13,13,14,14-hexafluoro-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 102126594) is 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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-12,12,13,13,14,14-hexafluoro-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-12,12,13,13,14,14-hexafluoro-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=C1C(=C3c4ccccc4SC32CC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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 FUMGSIVKRXTFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6S2/c1-3-21-17(13-9-5-7-11-15(13)32-21)19-20(24(28,29)25(30,31)23(19,26)27)18-14-10-6-8-12-16(14)33-22(18,21)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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-12,12,13,13,14,14-hexafluoro-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 496.54 g/mol, XLogP of 8.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-12,12,13,13,14,14-hexafluoro-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 102126594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).