6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione

C18H12F4O2S2 — CID 123736227

IUPAC6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione
SMILESCC1C2C(=O)c3c(sc(F)c3F)C2C(C)C2C(=O)c3c(sc(F)c3F)C12
InChIInChI=1S/C18H12F4O2S2/c1-3-5-8(16-9(13(5)23)11(19)18(22)26-16)4(2)6-7(3)15-10(14(6)24)12(20)17(21)25-15/h3-8H,1-2H3
InChIKeyBAPKEQLHPSABSM-UHFFFAOYSA-N
MW400.42 g/mol
LogP5.14
Rot. Bonds

About 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione

6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione (PubChem CID 123736227) has the molecular formula C18H12F4O2S2 and a molecular weight of 400.42 g/mol. Its IUPAC name is 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione.

Molecular Properties

Compound Name6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione
PubChem CID123736227
Molecular FormulaC18H12F4O2S2
Molecular Weight400.42 g/mol
Exact Mass400.02
IUPAC Name6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione
SMILESCC1C2C(=O)c3c(sc(F)c3F)C2C(C)C2C(=O)c3c(sc(F)c3F)C12
InChIInChI=1S/C18H12F4O2S2/c1-3-5-8(16-9(13(5)23)11(19)18(22)26-16)4(2)6-7(3)15-10(14(6)24)12(20)17(21)25-15/h3-8H,1-2H3
InChIKeyBAPKEQLHPSABSM-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
The IUPAC name of 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione (CID 123736227) is 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione.
What is the SMILES notation for 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
The canonical SMILES for 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione is CC1C2C(=O)c3c(sc(F)c3F)C2C(C)C2C(=O)c3c(sc(F)c3F)C12.
What is the InChIKey of 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
The InChIKey is BAPKEQLHPSABSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O2S2/c1-3-5-8(16-9(13(5)23)11(19)18(22)26-16)4(2)6-7(3)15-10(14(6)24)12(20)17(21)25-15/h3-8H,1-2H3.
What are the key properties of 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione?
6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione has a molecular weight of 400.42 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16-tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-4(8),6,13(17),15-tetraene-9,18-dione is sourced from PubChem (CID 123736227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).