bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane

C38H6AlF25O3 — CID 155713114

IUPACbis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane
SMILESCc1c(C)c(F)c(-c2c(F)c(F)c(O[Al](Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H7F7O.2C12HF9O.Al/c1-3-4(2)8(16)9(17)5(7(3)15)6-10(18)12(20)14(22)13(21)11(6)19;2*13-3-1(4(14)8(18)9(19)7(3)17)2-5(15)10(20)12(22)11(21)6(2)16;/h22H,1-2H3;2*22H;/q;;;+3/p-3
InChIKeyIZSLMYFDWLYROI-UHFFFAOYSA-K
MW1012.39 g/mol
LogP13.30
Rot. Bonds9

About bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane

bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane (PubChem CID 155713114) has the molecular formula C38H6AlF25O3 and a molecular weight of 1012.39 g/mol. Its IUPAC name is bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane.

Molecular Properties

Compound Namebis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane
PubChem CID155713114
Molecular FormulaC38H6AlF25O3
Molecular Weight1012.39 g/mol
Exact Mass1011.97
IUPAC Namebis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane
SMILESCc1c(C)c(F)c(-c2c(F)c(F)c(O[Al](Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H7F7O.2C12HF9O.Al/c1-3-4(2)8(16)9(17)5(7(3)15)6-10(18)12(20)14(22)13(21)11(6)19;2*13-3-1(4(14)8(18)9(19)7(3)17)2-5(15)10(20)12(22)11(21)6(2)16;/h22H,1-2H3;2*22H;/q;;;+3/p-3
InChIKeyIZSLMYFDWLYROI-UHFFFAOYSA-K
XLogP13.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.39
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane?
The IUPAC name of bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane (CID 155713114) is bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane.
What is the SMILES notation for bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane?
The canonical SMILES for bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane is Cc1c(C)c(F)c(-c2c(F)c(F)c(O[Al](Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane?
The InChIKey is IZSLMYFDWLYROI-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H7F7O.2C12HF9O.Al/c1-3-4(2)8(16)9(17)5(7(3)15)6-10(18)12(20)14(22)13(21)11(6)19;2*13-3-1(4(14)8(18)9(19)7(3)17)2-5(15)10(20)12(22)11(21)6(2)16;/h22H,1-2H3;2*22H;/q;;;+3/p-3.
What are the key properties of bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane?
bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane has a molecular weight of 1012.39 g/mol, XLogP of 13.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane is sourced from PubChem (CID 155713114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).