tri(quinolin-8-yloxy)(111In)indigane

C27H18InN3O3 — CID 16682728

IUPACtri(quinolin-8-yloxy)(111In)indigane
SMILESc1cnc2c(O[111In](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.In/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3/i;;;1-4
InChIKeyAEGSYIKLTCZUEZ-FZTWWWDYSA-K
MW543.36 g/mol
LogP5.85
Rot. Bonds6

About tri(quinolin-8-yloxy)(111In)indigane

tri(quinolin-8-yloxy)(111In)indigane (PubChem CID 16682728) has the molecular formula C27H18InN3O3 and a molecular weight of 543.36 g/mol. Its IUPAC name is tri(quinolin-8-yloxy)(111In)indigane.

Molecular Properties

Compound Nametri(quinolin-8-yloxy)(111In)indigane
PubChem CID16682728
Molecular FormulaC27H18InN3O3
Molecular Weight543.36 g/mol
Exact Mass543.04
IUPAC Nametri(quinolin-8-yloxy)(111In)indigane
SMILESc1cnc2c(O[111In](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.In/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3/i;;;1-4
InChIKeyAEGSYIKLTCZUEZ-FZTWWWDYSA-K
XLogP5.85
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.36
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tri(quinolin-8-yloxy)(111In)indigane?
The IUPAC name of tri(quinolin-8-yloxy)(111In)indigane (CID 16682728) is tri(quinolin-8-yloxy)(111In)indigane.
What is the SMILES notation for tri(quinolin-8-yloxy)(111In)indigane?
The canonical SMILES for tri(quinolin-8-yloxy)(111In)indigane is c1cnc2c(O[111In](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of tri(quinolin-8-yloxy)(111In)indigane?
The InChIKey is AEGSYIKLTCZUEZ-FZTWWWDYSA-K. The full InChI is InChI=1S/3C9H7NO.In/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3/i;;;1-4.
What are the key properties of tri(quinolin-8-yloxy)(111In)indigane?
tri(quinolin-8-yloxy)(111In)indigane has a molecular weight of 543.36 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tri(quinolin-8-yloxy)(111In)indigane is sourced from PubChem (CID 16682728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).