4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)

C50H50F2S2+2 — CID 159391182

IUPAC4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)
SMILESFC(F)CC1CC2CC1C1C3CCC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C14H20F2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-12(16)6-9-4-10-5-11(9)14-8-2-1-7(3-8)13(10)14/h2*1-15H;7-14H,1-6H2/q2*+1;
InChIKeyLMDDQUUQKGFYRZ-UHFFFAOYSA-N
MW753.08 g/mol
LogP13.52
Rot. Bonds8

About 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)

4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium) (PubChem CID 159391182) has the molecular formula C50H50F2S2+2 and a molecular weight of 753.08 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)
PubChem CID159391182
Molecular FormulaC50H50F2S2+2
Molecular Weight753.08 g/mol
Exact Mass752.33
IUPAC Name4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)
SMILESFC(F)CC1CC2CC1C1C3CCC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C14H20F2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-12(16)6-9-4-10-5-11(9)14-8-2-1-7(3-8)13(10)14/h2*1-15H;7-14H,1-6H2/q2*+1;
InChIKeyLMDDQUUQKGFYRZ-UHFFFAOYSA-N
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)?
The IUPAC name of 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium) (CID 159391182) is 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium).
What is the SMILES notation for 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)?
The canonical SMILES for 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium) is FC(F)CC1CC2CC1C1C3CCC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)?
The InChIKey is LMDDQUUQKGFYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C14H20F2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-12(16)6-9-4-10-5-11(9)14-8-2-1-7(3-8)13(10)14/h2*1-15H;7-14H,1-6H2/q2*+1;.
What are the key properties of 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)?
4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium) has a molecular weight of 753.08 g/mol, XLogP of 13.52, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium) is sourced from PubChem (CID 159391182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).