1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

C22H17F16P — CID 87882836

IUPAC1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)PC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C10H17F6P/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-3-4-5-6-7-8(11,12)9(13,14)10(15,16)17-2/h;17H,3-7H2,1-2H3
InChIKeyDIPXAGOILAKZQO-UHFFFAOYSA-N
MW616.32 g/mol
LogP9.87
Rot. Bonds9

About 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (PubChem CID 87882836) has the molecular formula C22H17F16P and a molecular weight of 616.32 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
PubChem CID87882836
Molecular FormulaC22H17F16P
Molecular Weight616.32 g/mol
Exact Mass616.08
IUPAC Name1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)PC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C10H17F6P/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-3-4-5-6-7-8(11,12)9(13,14)10(15,16)17-2/h;17H,3-7H2,1-2H3
InChIKeyDIPXAGOILAKZQO-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.32
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The IUPAC name of 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (CID 87882836) is 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The canonical SMILES for 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is CCCCCCC(F)(F)C(F)(F)C(F)(F)PC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The InChIKey is DIPXAGOILAKZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F10.C10H17F6P/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-3-4-5-6-7-8(11,12)9(13,14)10(15,16)17-2/h;17H,3-7H2,1-2H3.
What are the key properties of 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene has a molecular weight of 616.32 g/mol, XLogP of 9.87, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorononyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is sourced from PubChem (CID 87882836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).