CID 20781607

C26H16Al2N2O3S2 — CID 20781607

IUPAC—
SMILESc1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/2C13H9NOS.2Al.O/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;/h2*1-8,15H;;;/q;;2*+1;/p-2
InChIKeyCSGODWJECMTFKR-UHFFFAOYSA-L
MW522.52 g/mol
LogP6.78
Rot. Bonds8

About CID 20781607

CID 20781607 (PubChem CID 20781607) has the molecular formula C26H16Al2N2O3S2 and a molecular weight of 522.52 g/mol.

Molecular Properties

Compound NameCID 20781607
PubChem CID20781607
Molecular FormulaC26H16Al2N2O3S2
Molecular Weight522.52 g/mol
Exact Mass522.02
IUPAC Name—
SMILESc1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/2C13H9NOS.2Al.O/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;/h2*1-8,15H;;;/q;;2*+1;/p-2
InChIKeyCSGODWJECMTFKR-UHFFFAOYSA-L
XLogP6.78
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.78
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 20781607?
The IUPAC name of CID 20781607 (CID 20781607) is not available.
What is the SMILES notation for CID 20781607?
The canonical SMILES for CID 20781607 is c1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1.
What is the InChIKey of CID 20781607?
The InChIKey is CSGODWJECMTFKR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9NOS.2Al.O/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;/h2*1-8,15H;;;/q;;2*+1;/p-2.
What are the key properties of CID 20781607?
CID 20781607 has a molecular weight of 522.52 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20781607 is sourced from PubChem (CID 20781607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).