6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene

C26H16F2S2 — CID 168727242

IUPAC6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene
SMILESFc1cc(F)cc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)c1
InChIInChI=1S/C26H16F2S2/c27-20-9-15(10-21(28)14-20)1-6-22-11-19-5-4-18-12-23-17(13-24(18)26(19)30-22)3-2-16-7-8-29-25(16)23/h2-5,7-14H,1,6H2
InChIKeyGSHCVTXEGWEFAK-UHFFFAOYSA-N
MW430.54 g/mol
LogP8.49
Rot. Bonds3

About 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene

6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene (PubChem CID 168727242) has the molecular formula C26H16F2S2 and a molecular weight of 430.54 g/mol. Its IUPAC name is 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene.

Molecular Properties

Compound Name6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene
PubChem CID168727242
Molecular FormulaC26H16F2S2
Molecular Weight430.54 g/mol
Exact Mass430.07
IUPAC Name6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene
SMILESFc1cc(F)cc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)c1
InChIInChI=1S/C26H16F2S2/c27-20-9-15(10-21(28)14-20)1-6-22-11-19-5-4-18-12-23-17(13-24(18)26(19)30-22)3-2-16-7-8-29-25(16)23/h2-5,7-14H,1,6H2
InChIKeyGSHCVTXEGWEFAK-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene?
The IUPAC name of 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene (CID 168727242) is 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene.
What is the SMILES notation for 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene?
The canonical SMILES for 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene is Fc1cc(F)cc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)c1.
What is the InChIKey of 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene?
The InChIKey is GSHCVTXEGWEFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2S2/c27-20-9-15(10-21(28)14-20)1-6-22-11-19-5-4-18-12-23-17(13-24(18)26(19)30-22)3-2-16-7-8-29-25(16)23/h2-5,7-14H,1,6H2.
What are the key properties of 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene?
6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene has a molecular weight of 430.54 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-difluorophenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene is sourced from PubChem (CID 168727242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).