1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene

C18F30 — CID 6432266

IUPAC1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene
SMILESFC(F)(F)C(F)(F)C1=C(C(F)(F)C(F)(F)F)C2(C(F)(F)C(F)(F)F)C(C(F)(F)C(F)(F)F)=C(C(F)(F)C(F)(F)F)C12C(F)(F)C(F)(F)F
InChIInChI=1S/C18F30/c19-7(20,13(31,32)33)1-2(8(21,22)14(34,35)36)6(12(29,30)18(46,47)48)4(10(25,26)16(40,41)42)3(9(23,24)15(37,38)39)5(1,6)11(27,28)17(43,44)45
InChIKeyYLLDGGUEDJGVMO-UHFFFAOYSA-N
MW786.14 g/mol
LogP10.77
Rot. Bonds6

About 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene

1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene (PubChem CID 6432266) has the molecular formula C18F30 and a molecular weight of 786.14 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene
PubChem CID6432266
Molecular FormulaC18F30
Molecular Weight786.14 g/mol
Exact Mass785.95
IUPAC Name1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene
SMILESFC(F)(F)C(F)(F)C1=C(C(F)(F)C(F)(F)F)C2(C(F)(F)C(F)(F)F)C(C(F)(F)C(F)(F)F)=C(C(F)(F)C(F)(F)F)C12C(F)(F)C(F)(F)F
InChIInChI=1S/C18F30/c19-7(20,13(31,32)33)1-2(8(21,22)14(34,35)36)6(12(29,30)18(46,47)48)4(10(25,26)16(40,41)42)3(9(23,24)15(37,38)39)5(1,6)11(27,28)17(43,44)45
InChIKeyYLLDGGUEDJGVMO-UHFFFAOYSA-N
XLogP10.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.14
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Perfluorohexamethyl dewar benzene
CID 141008
1,2,3,3,4,4-Hexakis(trifluoromethyl)cyclobutene
CID 139264064
1,3,3,4,4-Pentafluoro-2-[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl]cyclobutene
CID 12563821
1,2,3,4,5,6,7,8-Octakis(trifluoromethyl)tricyclo[4.2.0.02,5]octa-3,7-diene
CID 134977949
Perfluoro[1-(1-ethyl-1-methylpropyl)]cyclohexene
CID 550630
1,3,3,4,4,5,5,6,6-Nonafluoro-2-[2,2,3,3,4,4-hexafluoro-1-(1,2,2,3,3,4,4-heptafluorocyclobutyl)cyclobutyl]cyclohexene
CID 12563814
1-[1,1,1,3,3,4,4,5,5,5-Decafluoro-2-(trifluoromethyl)pentan-2-yl]-2,3,3,4,4-pentafluorocyclobutene
CID 12563822
3,3-Difluoro-1-(1,1,2,2,2-pentafluoroethyl)-2,4,4-tris(trifluoromethyl)cyclobutene
CID 12708036
1,3,3,4,4,5,6,6-Octafluoro-2-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]-5-(trifluoromethyl)cyclohexene
CID 91695339
1,3,3,4,4,5,6,6-Octafluoro-5-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexene
CID 44476393
1,2,3,5-Tetrafluoro-4,6-bis(trifluoromethyl)bicyclo[2.2.0]hexa-2,5-diene
CID 87612760
3,3,4,4-Tetrafluoro-1,2-bis[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclobutene
CID 155681371

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene?
The IUPAC name of 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene (CID 6432266) is 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene?
The canonical SMILES for 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene is FC(F)(F)C(F)(F)C1=C(C(F)(F)C(F)(F)F)C2(C(F)(F)C(F)(F)F)C(C(F)(F)C(F)(F)F)=C(C(F)(F)C(F)(F)F)C12C(F)(F)C(F)(F)F.
What is the InChIKey of 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene?
The InChIKey is YLLDGGUEDJGVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18F30/c19-7(20,13(31,32)33)1-2(8(21,22)14(34,35)36)6(12(29,30)18(46,47)48)4(10(25,26)16(40,41)42)3(9(23,24)15(37,38)39)5(1,6)11(27,28)17(43,44)45.
What are the key properties of 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene?
1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene has a molecular weight of 786.14 g/mol, XLogP of 10.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.0]hexa-2,5-diene is sourced from PubChem (CID 6432266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).