6-[2-[4-(trifluoromethyl)phenyl]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

C27H17F3S2 — CID 168727332

IUPAC6-[2-[4-(trifluoromethyl)phenyl]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
SMILESFC(F)(F)c1ccc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)cc1
InChIInChI=1S/C27H17F3S2/c28-27(29,30)21-8-1-16(2-9-21)3-10-22-13-20-7-6-19-14-23-18(15-24(19)26(20)32-22)5-4-17-11-12-31-25(17)23/h1-2,4-9,11-15H,3,10H2
InChIKeyMCQGGAJMDIONEE-UHFFFAOYSA-N
MW462.56 g/mol
LogP9.23
Rot. Bonds3

About 6-[2-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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 168727332) has the molecular formula C27H17F3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 6-[2-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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 CID168727332
Molecular FormulaC27H17F3S2
Molecular Weight462.56 g/mol
Exact Mass462.07
IUPAC Name6-[2-[4-(trifluoromethyl)phenyl]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
SMILESFC(F)(F)c1ccc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)cc1
InChIInChI=1S/C27H17F3S2/c28-27(29,30)21-8-1-16(2-9-21)3-10-22-13-20-7-6-19-14-23-18(15-24(19)26(20)32-22)5-4-17-11-12-31-25(17)23/h1-2,4-9,11-15H,3,10H2
InChIKeyMCQGGAJMDIONEE-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-[4-(trifluoromethyl)phenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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 168727332) is 6-[2-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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 FC(F)(F)c1ccc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)cc1.
What is the InChIKey of 6-[2-[4-(trifluoromethyl)phenyl]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 MCQGGAJMDIONEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3S2/c28-27(29,30)21-8-1-16(2-9-21)3-10-22-13-20-7-6-19-14-23-18(15-24(19)26(20)32-22)5-4-17-11-12-31-25(17)23/h1-2,4-9,11-15H,3,10H2.
What are the key properties of 6-[2-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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 462.56 g/mol, XLogP of 9.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(trifluoromethyl)phenyl]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 168727332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).