bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane

C40H29AlN2O3S — CID 59318898

IUPACbis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc4cc(-c5ccc(-c6ccccc6)s5)ccc4c3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C20H14OS.2C10H9NO.Al/c21-18-9-8-15-12-17(7-6-16(15)13-18)20-11-10-19(22-20)14-4-2-1-3-5-14;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-13,21H;2*2-6,12H,1H3;/q;;;+3/p-3
InChIKeyDNJMQAMDTJIMCJ-UHFFFAOYSA-K
MW644.73 g/mol
LogP10.47
Rot. Bonds8

About bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane

bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane (PubChem CID 59318898) has the molecular formula C40H29AlN2O3S and a molecular weight of 644.73 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane
PubChem CID59318898
Molecular FormulaC40H29AlN2O3S
Molecular Weight644.73 g/mol
Exact Mass644.17
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc4cc(-c5ccc(-c6ccccc6)s5)ccc4c3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C20H14OS.2C10H9NO.Al/c21-18-9-8-15-12-17(7-6-16(15)13-18)20-11-10-19(22-20)14-4-2-1-3-5-14;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-13,21H;2*2-6,12H,1H3;/q;;;+3/p-3
InChIKeyDNJMQAMDTJIMCJ-UHFFFAOYSA-K
XLogP10.47
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane with MolForge

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Related Compounds

12-[4-[4-(Trifluoromethyl)phenyl]phenoxy]-11,13-dioxa-4,21-diaza-12-aluminapentacyclo[12.6.2.23,6.05,10.018,22]tetracosa-1(21),3,5,7,9,14,16,18(22),19,23-decaene
CID 57831693
[6-[3,5-Bis(trifluoromethyl)phenyl]naphthalen-2-yl]oxy-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 57831695
[4-(4-Fluorophenyl)naphthalen-1-yl]oxy-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 58251639
(4-Fluoro-5-phenylnaphthalen-1-yl)oxy-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 58251661
Bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane
CID 59399538
28,34-Ditert-butyl-31-chloro-26,36-bis(2,4,6-trimethylphenyl)-30,32-dioxa-23,40-diaza-31-aluminanonacyclo[31.6.2.222,25.02,11.05,10.012,21.013,18.024,29.037,41]tritetraconta-1(40),2(11),3,5,7,9,12(21),13,15,17,19,22,24,26,28,33,35,37(41),38,42-icosaene
CID 176421507
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate
CID 18346360
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-3-ylacetate
CID 18346361
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate
CID 18346364
CID 20588542
CID 20588542
Chloro-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane
CID 20617967
Cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane
CID 20617968

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane (CID 59318898) is bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane is Cc1ccc2cccc(O[Al](Oc3ccc4cc(-c5ccc(-c6ccccc6)s5)ccc4c3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane?
The InChIKey is DNJMQAMDTJIMCJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H14OS.2C10H9NO.Al/c21-18-9-8-15-12-17(7-6-16(15)13-18)20-11-10-19(22-20)14-4-2-1-3-5-14;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-13,21H;2*2-6,12H,1H3;/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane?
bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane has a molecular weight of 644.73 g/mol, XLogP of 10.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]oxyalumane is sourced from PubChem (CID 59318898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).