CID 20781690

C28H22Al2N4O3 — CID 20781690

IUPAC—
SMILESCn1c(-c2ccccc2O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/2C14H12N2O.2Al.O/c2*1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;;;/h2*2-9,17H,1H3;;;/q;;2*+1;/p-2
InChIKeyXBRQKNUOGUYZOV-UHFFFAOYSA-L
MW516.47 g/mol
LogP5.34
Rot. Bonds8

About CID 20781690

CID 20781690 (PubChem CID 20781690) has the molecular formula C28H22Al2N4O3 and a molecular weight of 516.47 g/mol.

Molecular Properties

Compound NameCID 20781690
PubChem CID20781690
Molecular FormulaC28H22Al2N4O3
Molecular Weight516.47 g/mol
Exact Mass516.13
IUPAC Name—
SMILESCn1c(-c2ccccc2O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/2C14H12N2O.2Al.O/c2*1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;;;/h2*2-9,17H,1H3;;;/q;;2*+1;/p-2
InChIKeyXBRQKNUOGUYZOV-UHFFFAOYSA-L
XLogP5.34
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20781690?
The IUPAC name of CID 20781690 (CID 20781690) is not available.
What is the SMILES notation for CID 20781690?
The canonical SMILES for CID 20781690 is Cn1c(-c2ccccc2O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3n2C)nc2ccccc21.
What is the InChIKey of CID 20781690?
The InChIKey is XBRQKNUOGUYZOV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H12N2O.2Al.O/c2*1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;;;/h2*2-9,17H,1H3;;;/q;;2*+1;/p-2.
What are the key properties of CID 20781690?
CID 20781690 has a molecular weight of 516.47 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20781690 is sourced from PubChem (CID 20781690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).