[8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate

C33H21AlN6O6 — CID 58233081

IUPAC[8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate
SMILESCc1cc(N=C=O)c2cccnc2c1O[Al](Oc1c(C)cc(N=C=O)c2cccnc12)Oc1c(C)cc(OC#N)c2cccnc12
InChIInChI=1S/3C11H8N2O2.Al/c1-7-5-9(15-6-12)8-3-2-4-13-10(8)11(7)14;2*1-7-5-9(13-6-14)8-3-2-4-12-10(8)11(7)15;/h2-5,14H,1H3;2*2-5,15H,1H3;/q;;;+3/p-3
InChIKeyWVPPGSNSZLIZAQ-UHFFFAOYSA-K
MW624.55 g/mol
LogP6.57
Rot. Bonds9

About [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate

[8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate (PubChem CID 58233081) has the molecular formula C33H21AlN6O6 and a molecular weight of 624.55 g/mol. Its IUPAC name is [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate.

Molecular Properties

Compound Name[8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate
PubChem CID58233081
Molecular FormulaC33H21AlN6O6
Molecular Weight624.55 g/mol
Exact Mass624.13
IUPAC Name[8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate
SMILESCc1cc(N=C=O)c2cccnc2c1O[Al](Oc1c(C)cc(N=C=O)c2cccnc12)Oc1c(C)cc(OC#N)c2cccnc12
InChIInChI=1S/3C11H8N2O2.Al/c1-7-5-9(15-6-12)8-3-2-4-13-10(8)11(7)14;2*1-7-5-9(13-6-14)8-3-2-4-12-10(8)11(7)15;/h2-5,14H,1H3;2*2-5,15H,1H3;/q;;;+3/p-3
InChIKeyWVPPGSNSZLIZAQ-UHFFFAOYSA-K
XLogP6.57
TPSA158.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate with MolForge

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Related Compounds

6,9-Dimethoxy-4-methyl-1-phenylpyrrolo[3,2-c]quinoline
CID 11347703
[8-Di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl] prop-2-enoate
CID 57548839
Tris[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumane
CID 57548840
(8-Hydroxyquinolin-5-yl) cyanate;5-isocyanatoquinolin-8-ol;ZINC
CID 58233087
5-Methoxy-1,10-phenanthroline;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium;10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline
CID 140567733
Tetrakis(5-methoxyquinolin-8-ol);zirconium
CID 153430237
5,21-Dipyridin-2-yl-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene
CID 172539433
5,21-Bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene
CID 172539556
Aluminum tris(5-methoxyquinolin-8-olate)
CID 102399883

Frequently Asked Questions

What is the IUPAC name of [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate?
The IUPAC name of [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate (CID 58233081) is [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate.
What is the SMILES notation for [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate?
The canonical SMILES for [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate is Cc1cc(N=C=O)c2cccnc2c1O[Al](Oc1c(C)cc(N=C=O)c2cccnc12)Oc1c(C)cc(OC#N)c2cccnc12.
What is the InChIKey of [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate?
The InChIKey is WVPPGSNSZLIZAQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H8N2O2.Al/c1-7-5-9(15-6-12)8-3-2-4-13-10(8)11(7)14;2*1-7-5-9(13-6-14)8-3-2-4-12-10(8)11(7)15;/h2-5,14H,1H3;2*2-5,15H,1H3;/q;;;+3/p-3.
What are the key properties of [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate?
[8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate has a molecular weight of 624.55 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bis[(5-isocyanato-7-methylquinolin-8-yl)oxy]alumanyloxy-7-methylquinolin-5-yl] cyanate is sourced from PubChem (CID 58233081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).