4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene

C22H14F2S2 — CID 58106569

IUPAC4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene
SMILESCCc1cc2c(s1)-c1cc(F)c3c4c(cc(F)c-2c14)-c1cc(CC)sc1-3
InChIInChI=1S/C22H14F2S2/c1-3-9-5-12-11-7-15(23)17-13-6-10(4-2)25-21(13)14-8-16(24)20(22(12)26-9)18(11)19(14)17/h5-8H,3-4H2,1-2H3
InChIKeyAJEAXJGSMHMTGL-UHFFFAOYSA-N
MW380.48 g/mol
LogP7.66
Rot. Bonds2

About 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene

4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene (PubChem CID 58106569) has the molecular formula C22H14F2S2 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene.

Molecular Properties

Compound Name4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene
PubChem CID58106569
Molecular FormulaC22H14F2S2
Molecular Weight380.48 g/mol
Exact Mass380.05
IUPAC Name4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene
SMILESCCc1cc2c(s1)-c1cc(F)c3c4c(cc(F)c-2c14)-c1cc(CC)sc1-3
InChIInChI=1S/C22H14F2S2/c1-3-9-5-12-11-7-15(23)17-13-6-10(4-2)25-21(13)14-8-16(24)20(22(12)26-9)18(11)19(14)17/h5-8H,3-4H2,1-2H3
InChIKeyAJEAXJGSMHMTGL-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene?
The IUPAC name of 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene (CID 58106569) is 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene.
What is the SMILES notation for 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene?
The canonical SMILES for 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene is CCc1cc2c(s1)-c1cc(F)c3c4c(cc(F)c-2c14)-c1cc(CC)sc1-3.
What is the InChIKey of 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene?
The InChIKey is AJEAXJGSMHMTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2S2/c1-3-9-5-12-11-7-15(23)17-13-6-10(4-2)25-21(13)14-8-16(24)20(22(12)26-9)18(11)19(14)17/h5-8H,3-4H2,1-2H3.
What are the key properties of 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene?
4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene has a molecular weight of 380.48 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-diethyl-8,17-difluoro-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7,9,11(15),12,16,19-nonaene is sourced from PubChem (CID 58106569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).