(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane

C69H57Al3N6O21S3 — CID 162187024

IUPAC(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane
SMILESCC(=O)/C=C(/C)O[Al](O/C(C)=C\C(C)=O)O/C(C)=C\C(C)=O.O=S(=O)(O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.O=S(=O)=O.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/2C9H7NO4S.4C9H7NO.3C5H8O2.3Al.O3S/c2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;4*11-8-5-1-3-7-4-2-6-10-9(7)8;3*1-4(6)3-5(2)7;;;;1-4(2)3/h2*1-5,11H,(H,12,13,14);4*1-6,11H;3*3,6H,1-2H3;;;;/q;;;;;;;;;3*+3;/p-9/b;;;;;;3*4-3-;;;;
InChIKeyZPUCZYGLLDVMKR-OGWCSZFPSA-E
MW1483.38 g/mol
LogP11.69
Rot. Bonds23

About (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane

(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane (PubChem CID 162187024) has the molecular formula C69H57Al3N6O21S3 and a molecular weight of 1483.38 g/mol. Its IUPAC name is (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Name(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane
PubChem CID162187024
Molecular FormulaC69H57Al3N6O21S3
Molecular Weight1483.38 g/mol
Exact Mass1482.22
IUPAC Name(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane
SMILESCC(=O)/C=C(/C)O[Al](O/C(C)=C\C(C)=O)O/C(C)=C\C(C)=O.O=S(=O)(O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.O=S(=O)=O.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/2C9H7NO4S.4C9H7NO.3C5H8O2.3Al.O3S/c2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;4*11-8-5-1-3-7-4-2-6-10-9(7)8;3*1-4(6)3-5(2)7;;;;1-4(2)3/h2*1-5,11H,(H,12,13,14);4*1-6,11H;3*3,6H,1-2H3;;;;/q;;;;;;;;;3*+3;/p-9/b;;;;;;3*4-3-;;;;
InChIKeyZPUCZYGLLDVMKR-OGWCSZFPSA-E
XLogP11.69
TPSA371.57 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.38
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane with MolForge

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Launch Full Analysis

Related Compounds

Tris(2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-dimethyl-1,3-dithiole);bis(8-oxidoquinoline-5-sulfonate);platinum(4+)
CID 168349921
8-[[5-[[6-(2-Bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 21051657
8-[[5-[[6-(2-Bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 21051676
8-[[5-[[6-(2-Bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 21051677
8-[Quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 58249111
CID 59965299
CID 59965299
8-Bis[(5-sulfanylquinolin-8-yl)oxy]alumanyloxyquinoline-5-thiol
CID 136117488
4-Hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane
CID 157103354
CID 157555639
CID 157555639
Bis(iridium(3+));tris(2-(4-methylbenzene-6-id-1-yl)pyridine);tris(2-phenylpyridine);tri(quinolin-8-yloxy)alumane;tri(quinolin-8-yloxy)gallane
CID 157668218
Bis[(2-methylquinolin-8-yl)oxy]gallanyl acetate;bis[(2-methylquinolin-8-yl)oxy]gallanyloxy-bis[(2-methylquinolin-8-yl)oxy]gallane;tris[(4-methylquinolin-8-yl)oxy]alumane
CID 159426246
Tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane
CID 159427922

Frequently Asked Questions

What is the IUPAC name of (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane?
The IUPAC name of (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane (CID 162187024) is (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane.
What is the SMILES notation for (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane?
The canonical SMILES for (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane is CC(=O)/C=C(/C)O[Al](O/C(C)=C\C(C)=O)O/C(C)=C\C(C)=O.O=S(=O)(O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.O=S(=O)=O.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane?
The InChIKey is ZPUCZYGLLDVMKR-OGWCSZFPSA-E. The full InChI is InChI=1S/2C9H7NO4S.4C9H7NO.3C5H8O2.3Al.O3S/c2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;4*11-8-5-1-3-7-4-2-6-10-9(7)8;3*1-4(6)3-5(2)7;;;;1-4(2)3/h2*1-5,11H,(H,12,13,14);4*1-6,11H;3*3,6H,1-2H3;;;;/q;;;;;;;;;3*+3;/p-9/b;;;;;;3*4-3-;;;;.
What are the key properties of (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane?
(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane has a molecular weight of 1483.38 g/mol, XLogP of 11.69, 23 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 162187024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).