(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane

C34H23F6GaN2O3 — CID 58825895

IUPAC(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane
SMILESCc1cc(-c2ccccc2)cc(C)c1O[Ga](Oc1cccc2ccc(C(F)(F)F)nc12)Oc1cccc2ccc(C(F)(F)F)nc12
InChIInChI=1S/C14H14O.2C10H6F3NO.Ga/c1-10-8-13(9-11(2)14(10)15)12-6-4-3-5-7-12;2*11-10(12,13)8-5-4-6-2-1-3-7(15)9(6)14-8;/h3-9,15H,1-2H3;2*1-5,15H;/q;;;+3/p-3
InChIKeyWYJNNXOLBLUFBF-UHFFFAOYSA-K
MW691.28 g/mol
LogP9.63
Rot. Bonds7

About (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane

(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane (PubChem CID 58825895) has the molecular formula C34H23F6GaN2O3 and a molecular weight of 691.28 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane
PubChem CID58825895
Molecular FormulaC34H23F6GaN2O3
Molecular Weight691.28 g/mol
Exact Mass690.09
IUPAC Name(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane
SMILESCc1cc(-c2ccccc2)cc(C)c1O[Ga](Oc1cccc2ccc(C(F)(F)F)nc12)Oc1cccc2ccc(C(F)(F)F)nc12
InChIInChI=1S/C14H14O.2C10H6F3NO.Ga/c1-10-8-13(9-11(2)14(10)15)12-6-4-3-5-7-12;2*11-10(12,13)8-5-4-6-2-1-3-7(15)9(6)14-8;/h3-9,15H,1-2H3;2*1-5,15H;/q;;;+3/p-3
InChIKeyWYJNNXOLBLUFBF-UHFFFAOYSA-K
XLogP9.63
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.28
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane?
The IUPAC name of (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane (CID 58825895) is (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane.
What is the SMILES notation for (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane?
The canonical SMILES for (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane is Cc1cc(-c2ccccc2)cc(C)c1O[Ga](Oc1cccc2ccc(C(F)(F)F)nc12)Oc1cccc2ccc(C(F)(F)F)nc12.
What is the InChIKey of (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane?
The InChIKey is WYJNNXOLBLUFBF-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H14O.2C10H6F3NO.Ga/c1-10-8-13(9-11(2)14(10)15)12-6-4-3-5-7-12;2*11-10(12,13)8-5-4-6-2-1-3-7(15)9(6)14-8;/h3-9,15H,1-2H3;2*1-5,15H;/q;;;+3/p-3.
What are the key properties of (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane?
(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane has a molecular weight of 691.28 g/mol, XLogP of 9.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane is sourced from PubChem (CID 58825895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).