CID 58827918

C23H20AlNO2+ — CID 58827918

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3ccccc3-c3ccccc3)c2[n+]1C
InChIInChI=1S/C12H10O.C11H11NO.Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-8-6-7-9-4-3-5-10(13)11(9)12(8)2;/h1-9,13H;3-7H,1-2H3;/q;;+2/p-1
InChIKeyRSAHFIFNRZJBRQ-UHFFFAOYSA-M
MW369.40 g/mol
LogP4.63
Rot. Bonds5

About CID 58827918

CID 58827918 (PubChem CID 58827918) has the molecular formula C23H20AlNO2+ and a molecular weight of 369.40 g/mol.

Molecular Properties

Compound NameCID 58827918
PubChem CID58827918
Molecular FormulaC23H20AlNO2+
Molecular Weight369.40 g/mol
Exact Mass369.13
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3ccccc3-c3ccccc3)c2[n+]1C
InChIInChI=1S/C12H10O.C11H11NO.Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-8-6-7-9-4-3-5-10(13)11(9)12(8)2;/h1-9,13H;3-7H,1-2H3;/q;;+2/p-1
InChIKeyRSAHFIFNRZJBRQ-UHFFFAOYSA-M
XLogP4.63
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58827918?
The IUPAC name of CID 58827918 (CID 58827918) is not available.
What is the SMILES notation for CID 58827918?
The canonical SMILES for CID 58827918 is Cc1ccc2cccc(O[Al]Oc3ccccc3-c3ccccc3)c2[n+]1C.
What is the InChIKey of CID 58827918?
The InChIKey is RSAHFIFNRZJBRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O.C11H11NO.Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-8-6-7-9-4-3-5-10(13)11(9)12(8)2;/h1-9,13H;3-7H,1-2H3;/q;;+2/p-1.
What are the key properties of CID 58827918?
CID 58827918 has a molecular weight of 369.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58827918 is sourced from PubChem (CID 58827918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).