bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane

C36H29AlN2O3 — CID 58895499

IUPACbis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane
SMILESCc1cccc(-c2ccccc2O[Al](Oc2ccc(-c3ccccc3)cc2)Oc2ccccc2-c2cccc(C)n2)n1
InChIInChI=1S/2C12H11NO.C12H10O.Al/c2*1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h2*2-8,14H,1H3;1-9,13H;/q;;;+3/p-3
InChIKeyOPIRXWGKZWYJMF-UHFFFAOYSA-K
MW564.62 g/mol
LogP8.62
Rot. Bonds9

About bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane

bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane (PubChem CID 58895499) has the molecular formula C36H29AlN2O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane.

Molecular Properties

Compound Namebis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane
PubChem CID58895499
Molecular FormulaC36H29AlN2O3
Molecular Weight564.62 g/mol
Exact Mass564.20
IUPAC Namebis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane
SMILESCc1cccc(-c2ccccc2O[Al](Oc2ccc(-c3ccccc3)cc2)Oc2ccccc2-c2cccc(C)n2)n1
InChIInChI=1S/2C12H11NO.C12H10O.Al/c2*1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h2*2-8,14H,1H3;1-9,13H;/q;;;+3/p-3
InChIKeyOPIRXWGKZWYJMF-UHFFFAOYSA-K
XLogP8.62
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane?
The IUPAC name of bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane (CID 58895499) is bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane.
What is the SMILES notation for bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane?
The canonical SMILES for bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane is Cc1cccc(-c2ccccc2O[Al](Oc2ccc(-c3ccccc3)cc2)Oc2ccccc2-c2cccc(C)n2)n1.
What is the InChIKey of bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane?
The InChIKey is OPIRXWGKZWYJMF-UHFFFAOYSA-K. The full InChI is InChI=1S/2C12H11NO.C12H10O.Al/c2*1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h2*2-8,14H,1H3;1-9,13H;/q;;;+3/p-3.
What are the key properties of bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane?
bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane has a molecular weight of 564.62 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(6-methyl-2-pyridinyl)phenoxy]-(4-phenylphenoxy)alumane is sourced from PubChem (CID 58895499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).