CID 20665508

C26H16Ga2N2O3 — CID 20665508

IUPAC—
SMILESc1cnc2c(c1)ccc1cccc(O[Ga]O[Ga]Oc3cccc4ccc5cccnc5c34)c12
InChIInChI=1S/2C13H9NO.2Ga.O/c2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;;;/h2*1-8,15H;;;/q;;2*+1;/p-2
InChIKeyVIGHHFFGWVELHJ-UHFFFAOYSA-L
MW543.87 g/mol
LogP5.63
Rot. Bonds6

About CID 20665508

CID 20665508 (PubChem CID 20665508) has the molecular formula C26H16Ga2N2O3 and a molecular weight of 543.87 g/mol.

Molecular Properties

Compound NameCID 20665508
PubChem CID20665508
Molecular FormulaC26H16Ga2N2O3
Molecular Weight543.87 g/mol
Exact Mass541.97
IUPAC Name—
SMILESc1cnc2c(c1)ccc1cccc(O[Ga]O[Ga]Oc3cccc4ccc5cccnc5c34)c12
InChIInChI=1S/2C13H9NO.2Ga.O/c2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;;;/h2*1-8,15H;;;/q;;2*+1;/p-2
InChIKeyVIGHHFFGWVELHJ-UHFFFAOYSA-L
XLogP5.63
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.87
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 20665508?
The IUPAC name of CID 20665508 (CID 20665508) is not available.
What is the SMILES notation for CID 20665508?
The canonical SMILES for CID 20665508 is c1cnc2c(c1)ccc1cccc(O[Ga]O[Ga]Oc3cccc4ccc5cccnc5c34)c12.
What is the InChIKey of CID 20665508?
The InChIKey is VIGHHFFGWVELHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9NO.2Ga.O/c2*15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;;;/h2*1-8,15H;;;/q;;2*+1;/p-2.
What are the key properties of CID 20665508?
CID 20665508 has a molecular weight of 543.87 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20665508 is sourced from PubChem (CID 20665508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).