bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane

C21H14AlF11O — CID 177045867

IUPACbis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
SMILESCOc1c(F)cc(F)c(F)c1[Al](C1=C(F)C(F)C(C)(F)C=C1F)C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/2C7H5F4.C7H4F3O.Al/c2*1-7(11)3-4(8)2-5(9)6(7)10;1-11-7-3-5(9)4(8)2-6(7)10;/h2*3,6H,1H3;2H,1H3;
InChIKeyITJYVWZENOXBNX-UHFFFAOYSA-N
MW518.30 g/mol
LogP6.21
Rot. Bonds4

About bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane

bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane (PubChem CID 177045867) has the molecular formula C21H14AlF11O and a molecular weight of 518.30 g/mol. Its IUPAC name is bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane.

Molecular Properties

Compound Namebis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
PubChem CID177045867
Molecular FormulaC21H14AlF11O
Molecular Weight518.30 g/mol
Exact Mass518.07
IUPAC Namebis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
SMILESCOc1c(F)cc(F)c(F)c1[Al](C1=C(F)C(F)C(C)(F)C=C1F)C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/2C7H5F4.C7H4F3O.Al/c2*1-7(11)3-4(8)2-5(9)6(7)10;1-11-7-3-5(9)4(8)2-6(7)10;/h2*3,6H,1H3;2H,1H3;
InChIKeyITJYVWZENOXBNX-UHFFFAOYSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.30
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)borane
CID 177045916
(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045728
bis(3,5-difluoro-2-methylphenyl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045586
ethane;1,3,5-trifluoro-2-methoxy-4-methylbenzene
CID 168911616
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane
CID 177045792
(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)alumane
CID 177045953
ethane;fluoromethane;1,2,3,4,5-pentafluorobenzene
CID 165395755
2-(2,3,5-trifluoro-6-methoxyphenyl)propan-2-amine
CID 117311862
5-bromo-1,3-difluoro-2-methoxybenzene;ethane
CID 144516394
bis(2,3,5,6-tetrafluorophenyl)-(2,4,6-trifluoro-3-methylphenyl)alumane
CID 177045557
2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
CID 131380731
ethane;1,2,4,5-tetrafluoro-3-methylbenzene
CID 143259717

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane?
The IUPAC name of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane (CID 177045867) is bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane.
What is the SMILES notation for bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane?
The canonical SMILES for bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane is COc1c(F)cc(F)c(F)c1[Al](C1=C(F)C(F)C(C)(F)C=C1F)C1=C(F)C(F)C(C)(F)C=C1F.
What is the InChIKey of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane?
The InChIKey is ITJYVWZENOXBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F4.C7H4F3O.Al/c2*1-7(11)3-4(8)2-5(9)6(7)10;1-11-7-3-5(9)4(8)2-6(7)10;/h2*3,6H,1H3;2H,1H3;.
What are the key properties of bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane?
bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane has a molecular weight of 518.30 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane is sourced from PubChem (CID 177045867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).