CID 58803464

C36H24Al2N6O3 — CID 58803464

IUPAC—
SMILESc1ccc(-n2c(-c3ccccc3O[Al]O[Al]Oc3ccccc3-c3nc4cccnc4n3-c3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/2C18H13N3O.2Al.O/c2*22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;;;/h2*1-12,22H;;;/q;;2*+1;/p-2
InChIKeyMFVTZAVUEQGCOH-UHFFFAOYSA-L
MW642.59 g/mol
LogP7.03
Rot. Bonds10

About CID 58803464

CID 58803464 (PubChem CID 58803464) has the molecular formula C36H24Al2N6O3 and a molecular weight of 642.59 g/mol.

Molecular Properties

Compound NameCID 58803464
PubChem CID58803464
Molecular FormulaC36H24Al2N6O3
Molecular Weight642.59 g/mol
Exact Mass642.15
IUPAC Name—
SMILESc1ccc(-n2c(-c3ccccc3O[Al]O[Al]Oc3ccccc3-c3nc4cccnc4n3-c3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/2C18H13N3O.2Al.O/c2*22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;;;/h2*1-12,22H;;;/q;;2*+1;/p-2
InChIKeyMFVTZAVUEQGCOH-UHFFFAOYSA-L
XLogP7.03
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 58803464?
The IUPAC name of CID 58803464 (CID 58803464) is not available.
What is the SMILES notation for CID 58803464?
The canonical SMILES for CID 58803464 is c1ccc(-n2c(-c3ccccc3O[Al]O[Al]Oc3ccccc3-c3nc4cccnc4n3-c3ccccc3)nc3cccnc32)cc1.
What is the InChIKey of CID 58803464?
The InChIKey is MFVTZAVUEQGCOH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H13N3O.2Al.O/c2*22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;;;/h2*1-12,22H;;;/q;;2*+1;/p-2.
What are the key properties of CID 58803464?
CID 58803464 has a molecular weight of 642.59 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58803464 is sourced from PubChem (CID 58803464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).