CID 59128111

C22H17Al2F3N2O3 — CID 59128111

IUPAC—
SMILESCc1cc(O[Al]O[Al]Oc2cc(C(F)(F)F)cc3ccc(C)nc23)c2nc(C)ccc2c1
InChIInChI=1S/C11H8F3NO.C11H11NO.2Al.O/c1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;;;/h2-5,16H,1H3;3-6,13H,1-2H3;;;/q;;2*+1;/p-2
InChIKeyMJUDZYCRQYLRQH-UHFFFAOYSA-L
MW468.35 g/mol
LogP5.27
Rot. Bonds6

About CID 59128111

CID 59128111 (PubChem CID 59128111) has the molecular formula C22H17Al2F3N2O3 and a molecular weight of 468.35 g/mol.

Molecular Properties

Compound NameCID 59128111
PubChem CID59128111
Molecular FormulaC22H17Al2F3N2O3
Molecular Weight468.35 g/mol
Exact Mass468.08
IUPAC Name—
SMILESCc1cc(O[Al]O[Al]Oc2cc(C(F)(F)F)cc3ccc(C)nc23)c2nc(C)ccc2c1
InChIInChI=1S/C11H8F3NO.C11H11NO.2Al.O/c1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;;;/h2-5,16H,1H3;3-6,13H,1-2H3;;;/q;;2*+1;/p-2
InChIKeyMJUDZYCRQYLRQH-UHFFFAOYSA-L
XLogP5.27
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59128111?
The IUPAC name of CID 59128111 (CID 59128111) is not available.
What is the SMILES notation for CID 59128111?
The canonical SMILES for CID 59128111 is Cc1cc(O[Al]O[Al]Oc2cc(C(F)(F)F)cc3ccc(C)nc23)c2nc(C)ccc2c1.
What is the InChIKey of CID 59128111?
The InChIKey is MJUDZYCRQYLRQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8F3NO.C11H11NO.2Al.O/c1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;;;/h2-5,16H,1H3;3-6,13H,1-2H3;;;/q;;2*+1;/p-2.
What are the key properties of CID 59128111?
CID 59128111 has a molecular weight of 468.35 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59128111 is sourced from PubChem (CID 59128111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).