tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane

C54H36GaInN6O6 — CID 159427922

IUPACtri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane
SMILESc1cnc2c(O[Ga](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.c1cnc2c(O[In](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/6C9H7NO.Ga.In/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h6*1-6,11H;;/q;;;;;;2*+3/p-6
InChIKeyLQPLBBRDMVOPHX-UHFFFAOYSA-H
MW1049.46 g/mol
LogP11.71
Rot. Bonds12

About tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane

tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane (PubChem CID 159427922) has the molecular formula C54H36GaInN6O6 and a molecular weight of 1049.46 g/mol. Its IUPAC name is tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane.

Molecular Properties

Compound Nametri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane
PubChem CID159427922
Molecular FormulaC54H36GaInN6O6
Molecular Weight1049.46 g/mol
Exact Mass1048.10
IUPAC Nametri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane
SMILESc1cnc2c(O[Ga](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.c1cnc2c(O[In](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/6C9H7NO.Ga.In/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h6*1-6,11H;;/q;;;;;;2*+3/p-6
InChIKeyLQPLBBRDMVOPHX-UHFFFAOYSA-H
XLogP11.71
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.46
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane?
The IUPAC name of tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane (CID 159427922) is tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane.
What is the SMILES notation for tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane?
The canonical SMILES for tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane is c1cnc2c(O[Ga](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.c1cnc2c(O[In](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane?
The InChIKey is LQPLBBRDMVOPHX-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H7NO.Ga.In/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h6*1-6,11H;;/q;;;;;;2*+3/p-6.
What are the key properties of tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane?
tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane has a molecular weight of 1049.46 g/mol, XLogP of 11.71, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tri(quinolin-8-yloxy)gallane;tri(quinolin-8-yloxy)indigane is sourced from PubChem (CID 159427922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).