isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane

C27H18AlN3O3 — CID 16716339

IUPACisoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane
SMILESc1ccc2cc(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)ncc2c1
InChIInChI=1S/3C9H7NO.Al/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;11-9-5-7-3-1-2-4-8(7)6-10-9;/h2*1-6,11H;1-6H,(H,10,11);/q;;;+3/p-3
InChIKeyGPYKYZRHQYRRLR-UHFFFAOYSA-K
MW459.44 g/mol
LogP5.85
Rot. Bonds6

About isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane

isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane (PubChem CID 16716339) has the molecular formula C27H18AlN3O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Nameisoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane
PubChem CID16716339
Molecular FormulaC27H18AlN3O3
Molecular Weight459.44 g/mol
Exact Mass459.12
IUPAC Nameisoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane
SMILESc1ccc2cc(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)ncc2c1
InChIInChI=1S/3C9H7NO.Al/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;11-9-5-7-3-1-2-4-8(7)6-10-9;/h2*1-6,11H;1-6H,(H,10,11);/q;;;+3/p-3
InChIKeyGPYKYZRHQYRRLR-UHFFFAOYSA-K
XLogP5.85
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane?
The IUPAC name of isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane (CID 16716339) is isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane.
What is the SMILES notation for isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane?
The canonical SMILES for isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane is c1ccc2cc(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)ncc2c1.
What is the InChIKey of isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane?
The InChIKey is GPYKYZRHQYRRLR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H7NO.Al/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;11-9-5-7-3-1-2-4-8(7)6-10-9;/h2*1-6,11H;1-6H,(H,10,11);/q;;;+3/p-3.
What are the key properties of isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane?
isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane has a molecular weight of 459.44 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yloxy-di(quinolin-8-yloxy)alumane is sourced from PubChem (CID 16716339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).