sulfuric acid;tri(quinolin-8-yloxy)alumane

C27H24AlN3O15S3 — CID 56843317

IUPACsulfuric acid;tri(quinolin-8-yloxy)alumane
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.Al.3H2O4S/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;;3*1-5(2,3)4/h3*1-6,11H;;3*(H2,1,2,3,4)/q;;;+3;;;/p-3
InChIKeyXSEMBKYQWWVMQH-UHFFFAOYSA-K
MW753.68 g/mol
LogP3.89
Rot. Bonds6

About sulfuric acid;tri(quinolin-8-yloxy)alumane

sulfuric acid;tri(quinolin-8-yloxy)alumane (PubChem CID 56843317) has the molecular formula C27H24AlN3O15S3 and a molecular weight of 753.68 g/mol. Its IUPAC name is sulfuric acid;tri(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Namesulfuric acid;tri(quinolin-8-yloxy)alumane
PubChem CID56843317
Molecular FormulaC27H24AlN3O15S3
Molecular Weight753.68 g/mol
Exact Mass753.02
IUPAC Namesulfuric acid;tri(quinolin-8-yloxy)alumane
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.Al.3H2O4S/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;;3*1-5(2,3)4/h3*1-6,11H;;3*(H2,1,2,3,4)/q;;;+3;;;/p-3
InChIKeyXSEMBKYQWWVMQH-UHFFFAOYSA-K
XLogP3.89
TPSA290.16 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.68
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfuric acid;tri(quinolin-8-yloxy)alumane?
The IUPAC name of sulfuric acid;tri(quinolin-8-yloxy)alumane (CID 56843317) is sulfuric acid;tri(quinolin-8-yloxy)alumane.
What is the SMILES notation for sulfuric acid;tri(quinolin-8-yloxy)alumane?
The canonical SMILES for sulfuric acid;tri(quinolin-8-yloxy)alumane is O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of sulfuric acid;tri(quinolin-8-yloxy)alumane?
The InChIKey is XSEMBKYQWWVMQH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H7NO.Al.3H2O4S/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;;3*1-5(2,3)4/h3*1-6,11H;;3*(H2,1,2,3,4)/q;;;+3;;;/p-3.
What are the key properties of sulfuric acid;tri(quinolin-8-yloxy)alumane?
sulfuric acid;tri(quinolin-8-yloxy)alumane has a molecular weight of 753.68 g/mol, XLogP of 3.89, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 56843317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).