bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane

C16H4AlF10NO2 — CID 155625905

IUPACbis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane
SMILESFc1c(F)c(F)c(O[Al](Oc2c(F)c(F)c(F)c(F)c2F)n2cccc2)c(F)c1F
InChIInChI=1S/2C6HF5O.C4H4N.Al/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-5-3-1;/h2*12H;1-4H;/q;;-1;+3/p-2
InChIKeyOPGXFJNIFPIWPA-UHFFFAOYSA-L
MW459.18 g/mol
LogP4.87
Rot. Bonds5

About bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane

bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane (PubChem CID 155625905) has the molecular formula C16H4AlF10NO2 and a molecular weight of 459.18 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane
PubChem CID155625905
Molecular FormulaC16H4AlF10NO2
Molecular Weight459.18 g/mol
Exact Mass458.99
IUPAC Namebis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane
SMILESFc1c(F)c(F)c(O[Al](Oc2c(F)c(F)c(F)c(F)c2F)n2cccc2)c(F)c1F
InChIInChI=1S/2C6HF5O.C4H4N.Al/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-5-3-1;/h2*12H;1-4H;/q;;-1;+3/p-2
InChIKeyOPGXFJNIFPIWPA-UHFFFAOYSA-L
XLogP4.87
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 54.87
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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Related Compounds

dichloro-(2,3,4,5,6-pentafluorophenoxy)alumane
CID 139905988
bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane
CID 140617813
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408
(2,3,4,5,6-pentafluorophenoxy)-tetraphenyl-λ5-stibane
CID 133065134
dioxido-(2,3,4,5,6-pentafluorophenoxy)borane;bis(diphenylmethylbenzene)
CID 87833366
(2,6-difluorophenoxy)-dimethylalumane
CID 139709302
2,3,4-trifluoronaphthalene-1-thiol
CID 173178441
1,2,3,4,5-pentafluoro-6-(4-fluorophenoxy)benzene
CID 54083625
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
(2,3,4,5,6-pentafluorophenoxy)-tris(2,3,4,5,6-pentafluorophenyl)phosphanium
CID 132529451
(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
CID 7330487

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane (CID 155625905) is bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane is Fc1c(F)c(F)c(O[Al](Oc2c(F)c(F)c(F)c(F)c2F)n2cccc2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane?
The InChIKey is OPGXFJNIFPIWPA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6HF5O.C4H4N.Al/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-5-3-1;/h2*12H;1-4H;/q;;-1;+3/p-2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane?
bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane has a molecular weight of 459.18 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane is sourced from PubChem (CID 155625905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).