[4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane

C74H55AlN3O5Si+ — CID 58722666

IUPAC[4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc(-c4ccc(Oc5cc(-c6ccccc6)c(Oc6ccc7c(c6)[Si](c6ccccc6)(c6ccccc6)c6cccc[n+]6C7)cc5-c5ccccc5)cc4)cc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C54H39NO3Si.2C10H9NO.Al/c56-44-29-24-39(25-30-44)40-26-31-45(32-27-40)57-51-36-50(42-17-7-2-8-18-42)52(37-49(51)41-15-5-1-6-16-41)58-46-33-28-43-38-55-34-14-13-23-54(55)59(53(43)35-46,47-19-9-3-10-20-47)48-21-11-4-12-22-48;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-37H,38H2;2*2-6,12H,1H3;/q;;;+3/p-2
InChIKeyIVLFIXQDPSLBTF-UHFFFAOYSA-L
MW1121.34 g/mol
LogP14.53
Rot. Bonds15

About [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane

[4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane (PubChem CID 58722666) has the molecular formula C74H55AlN3O5Si+ and a molecular weight of 1121.34 g/mol. Its IUPAC name is [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane.

Molecular Properties

Compound Name[4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane
PubChem CID58722666
Molecular FormulaC74H55AlN3O5Si+
Molecular Weight1121.34 g/mol
Exact Mass1120.37
IUPAC Name[4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc(-c4ccc(Oc5cc(-c6ccccc6)c(Oc6ccc7c(c6)[Si](c6ccccc6)(c6ccccc6)c6cccc[n+]6C7)cc5-c5ccccc5)cc4)cc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C54H39NO3Si.2C10H9NO.Al/c56-44-29-24-39(25-30-44)40-26-31-45(32-27-40)57-51-36-50(42-17-7-2-8-18-42)52(37-49(51)41-15-5-1-6-16-41)58-46-33-28-43-38-55-34-14-13-23-54(55)59(53(43)35-46,47-19-9-3-10-20-47)48-21-11-4-12-22-48;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-37H,38H2;2*2-6,12H,1H3;/q;;;+3/p-2
InChIKeyIVLFIXQDPSLBTF-UHFFFAOYSA-L
XLogP14.53
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.34
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane?
The IUPAC name of [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane (CID 58722666) is [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane.
What is the SMILES notation for [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane?
The canonical SMILES for [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane is Cc1ccc2cccc(O[Al](Oc3ccc(-c4ccc(Oc5cc(-c6ccccc6)c(Oc6ccc7c(c6)[Si](c6ccccc6)(c6ccccc6)c6cccc[n+]6C7)cc5-c5ccccc5)cc4)cc3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane?
The InChIKey is IVLFIXQDPSLBTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H39NO3Si.2C10H9NO.Al/c56-44-29-24-39(25-30-44)40-26-31-45(32-27-40)57-51-36-50(42-17-7-2-8-18-42)52(37-49(51)41-15-5-1-6-16-41)58-46-33-28-43-38-55-34-14-13-23-54(55)59(53(43)35-46,47-19-9-3-10-20-47)48-21-11-4-12-22-48;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-37H,38H2;2*2-6,12H,1H3;/q;;;+3/p-2.
What are the key properties of [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane?
[4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane has a molecular weight of 1121.34 g/mol, XLogP of 14.53, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(5,5-diphenyl-11H-pyrido[2,1-b][3,1]benzazasilin-10-ium-3-yl)oxy]-2,5-diphenylphenoxy]phenyl]phenoxy]-bis[(2-methylquinolin-8-yl)oxy]alumane is sourced from PubChem (CID 58722666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).