1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one

C18F18O — CID 24772957

IUPAC1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one
SMILESO=C1C(F)=C(F)C2=C(C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c3C2(C(F)(F)C(F)(F)F)C(F)=C1F
InChIInChI=1S/C18F18O/c19-5-1-2(15(27,28)17(31,32)33)4-7(21)10(24)12(37)11(25)13(26)14(4,16(29,30)18(34,35)36)3(1)6(20)9(23)8(5)22
InChIKeyMHTBVCKETFIUIG-UHFFFAOYSA-N
MW574.16 g/mol
LogP7.53
Rot. Bonds2

About 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one

1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one (PubChem CID 24772957) has the molecular formula C18F18O and a molecular weight of 574.16 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one.

Molecular Properties

Compound Name1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one
PubChem CID24772957
Molecular FormulaC18F18O
Molecular Weight574.16 g/mol
Exact Mass573.97
IUPAC Name1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one
SMILESO=C1C(F)=C(F)C2=C(C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c3C2(C(F)(F)C(F)(F)F)C(F)=C1F
InChIInChI=1S/C18F18O/c19-5-1-2(15(27,28)17(31,32)33)4-7(21)10(24)12(37)11(25)13(26)14(4,16(29,30)18(34,35)36)3(1)6(20)9(23)8(5)22
InChIKeyMHTBVCKETFIUIG-UHFFFAOYSA-N
XLogP7.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.16
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 100951061
(7R,8R)-2,3,4,5,7,8-hexafluoro-7-(1,1,2,2,2-pentafluoroethyl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 125496698
3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one
CID 175771436
1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione
CID 159902697
bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052417
2,3,4,5,7,7,8-heptafluoro-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 12566761
5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine
CID 23237267
2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 13492595
2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 15312175
4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol
CID 141196647
5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione
CID 16739283
2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione
CID 142763748

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one?
The IUPAC name of 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one (CID 24772957) is 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one.
What is the SMILES notation for 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one?
The canonical SMILES for 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one is O=C1C(F)=C(F)C2=C(C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c3C2(C(F)(F)C(F)(F)F)C(F)=C1F.
What is the InChIKey of 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one?
The InChIKey is MHTBVCKETFIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18F18O/c19-5-1-2(15(27,28)17(31,32)33)4-7(21)10(24)12(37)11(25)13(26)14(4,16(29,30)18(34,35)36)3(1)6(20)9(23)8(5)22.
What are the key properties of 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one?
1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one has a molecular weight of 574.16 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8,9-octafluoro-4b,10-bis(1,1,2,2,2-pentafluoroethyl)benzo[a]azulen-7-one is sourced from PubChem (CID 24772957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).