bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane

C20H14AlF5O — CID 140617813

IUPACbis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESCc1ccccc1[Al](Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1C
InChIInChI=1S/2C7H7.C6HF5O.Al/c2*1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*2-5H,1H3;12H;/q;;;+1/p-1
InChIKeyZBTFBALLTOXGHO-UHFFFAOYSA-M
MW392.30 g/mol
LogP4.18
Rot. Bonds4

About bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane

bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane (PubChem CID 140617813) has the molecular formula C20H14AlF5O and a molecular weight of 392.30 g/mol. Its IUPAC name is bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane.

Molecular Properties

Compound Namebis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane
PubChem CID140617813
Molecular FormulaC20H14AlF5O
Molecular Weight392.30 g/mol
Exact Mass392.08
IUPAC Namebis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESCc1ccccc1[Al](Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1C
InChIInChI=1S/2C7H7.C6HF5O.Al/c2*1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*2-5H,1H3;12H;/q;;;+1/p-1
InChIKeyZBTFBALLTOXGHO-UHFFFAOYSA-M
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

tris(2-methylphenyl)alumane
CID 16685668
O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate
CID 87664200
bis(2,3,4,5,6-pentafluorophenoxy)-pyrrol-1-ylalumane
CID 155625905
1,2-xylene
CID 173422016
chloromethane;2-fluoro-1,3-dimethylbenzene
CID 144572529
1-(2,6-dimethylphenoxy)-2,3,5,6-tetrafluoro-4-(2,4,6-trimethylphenoxy)benzene
CID 166826298
dichloro-(2,3,4,5,6-pentafluorophenoxy)alumane
CID 139905988
1,2-xylene;zirconium
CID 174354618
vanadium;1,2-xylene
CID 143581691
benzene;1,2-xylene
CID 161464493
1,2-xylene;trihydrochloride
CID 70594732
1,2-xylene;tetrahydrobromide
CID 172843014

Frequently Asked Questions

What is the IUPAC name of bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane?
The IUPAC name of bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane (CID 140617813) is bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane.
What is the SMILES notation for bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane?
The canonical SMILES for bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane is Cc1ccccc1[Al](Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1C.
What is the InChIKey of bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane?
The InChIKey is ZBTFBALLTOXGHO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C7H7.C6HF5O.Al/c2*1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*2-5H,1H3;12H;/q;;;+1/p-1.
What are the key properties of bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane?
bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane has a molecular weight of 392.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylphenyl)-(2,3,4,5,6-pentafluorophenoxy)alumane is sourced from PubChem (CID 140617813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).