1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one

C44H50GaN3O4 — CID 20678165

IUPAC1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccnc2c(O[Ga](Oc3cccc4cccnc34)Oc3c(C(C)CCC(CC)CCCC)ccc4cccnc34)cccc12
InChIInChI=1S/C20H29NO.C15H17NO2.C9H7NO.Ga/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22;1-2-3-4-7-13(17)11-9-10-16-15-12(11)6-5-8-14(15)18;11-8-5-1-3-7-4-2-6-10-9(7)8;/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3;5-6,8-10,18H,2-4,7H2,1H3;1-6,11H;/q;;;+3/p-3
InChIKeyIWOWJBGKKIZHPZ-UHFFFAOYSA-K
MW754.62 g/mol
LogP11.72
Rot. Bonds19

About 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one

1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one (PubChem CID 20678165) has the molecular formula C44H50GaN3O4 and a molecular weight of 754.62 g/mol. Its IUPAC name is 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one.

Molecular Properties

Compound Name1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one
PubChem CID20678165
Molecular FormulaC44H50GaN3O4
Molecular Weight754.62 g/mol
Exact Mass753.31
IUPAC Name1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccnc2c(O[Ga](Oc3cccc4cccnc34)Oc3c(C(C)CCC(CC)CCCC)ccc4cccnc34)cccc12
InChIInChI=1S/C20H29NO.C15H17NO2.C9H7NO.Ga/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22;1-2-3-4-7-13(17)11-9-10-16-15-12(11)6-5-8-14(15)18;11-8-5-1-3-7-4-2-6-10-9(7)8;/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3;5-6,8-10,18H,2-4,7H2,1H3;1-6,11H;/q;;;+3/p-3
InChIKeyIWOWJBGKKIZHPZ-UHFFFAOYSA-K
XLogP11.72
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.62
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

dicopper;bis(quinolin-8-olate);bis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168349986
CID 16684839
CID 16684839
methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)
CID 139201881
bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)
CID 139201882
CID 20599405
CID 20599405
Bis[(7-methylquinolin-8-yl)oxy]alumanyloxy-bis[(7-methylquinolin-8-yl)oxy]alumane
CID 20678135
CID 20678139
CID 20678139
CID 20678141
CID 20678141
CID 20678144
CID 20678144
CID 20678145
CID 20678145
CID 20678154
CID 20678154
CID 20678155
CID 20678155

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one?
The IUPAC name of 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one (CID 20678165) is 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one.
What is the SMILES notation for 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one?
The canonical SMILES for 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one is CCCCCC(=O)c1ccnc2c(O[Ga](Oc3cccc4cccnc34)Oc3c(C(C)CCC(CC)CCCC)ccc4cccnc34)cccc12.
What is the InChIKey of 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one?
The InChIKey is IWOWJBGKKIZHPZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H29NO.C15H17NO2.C9H7NO.Ga/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22;1-2-3-4-7-13(17)11-9-10-16-15-12(11)6-5-8-14(15)18;11-8-5-1-3-7-4-2-6-10-9(7)8;/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3;5-6,8-10,18H,2-4,7H2,1H3;1-6,11H;/q;;;+3/p-3.
What are the key properties of 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one?
1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one has a molecular weight of 754.62 g/mol, XLogP of 11.72, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[7-(5-ethylnonan-2-yl)quinolin-8-yl]oxy-quinolin-8-yloxygallanyl]oxyquinolin-4-yl]hexan-1-one is sourced from PubChem (CID 20678165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).