CID 22944770

C27H20AlN3O3+ — CID 22944770

IUPAC—
SMILES[OH2+]c1cccc2cccnc12.c1cnc2c(O[Al]Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+2/p-1
InChIKeyBDIMQTGYPTUGNY-UHFFFAOYSA-M
MW461.46 g/mol
LogP5.45
Rot. Bonds4

About CID 22944770

CID 22944770 (PubChem CID 22944770) has the molecular formula C27H20AlN3O3+ and a molecular weight of 461.46 g/mol.

Molecular Properties

Compound NameCID 22944770
PubChem CID22944770
Molecular FormulaC27H20AlN3O3+
Molecular Weight461.46 g/mol
Exact Mass461.13
IUPAC Name—
SMILES[OH2+]c1cccc2cccnc12.c1cnc2c(O[Al]Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+2/p-1
InChIKeyBDIMQTGYPTUGNY-UHFFFAOYSA-M
XLogP5.45
TPSA80.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22944770?
The IUPAC name of CID 22944770 (CID 22944770) is not available.
What is the SMILES notation for CID 22944770?
The canonical SMILES for CID 22944770 is [OH2+]c1cccc2cccnc12.c1cnc2c(O[Al]Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 22944770?
The InChIKey is BDIMQTGYPTUGNY-UHFFFAOYSA-M. The full InChI is InChI=1S/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+2/p-1.
What are the key properties of CID 22944770?
CID 22944770 has a molecular weight of 461.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22944770 is sourced from PubChem (CID 22944770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).