CID 58803466

C25H17AlNO2S — CID 58803466

IUPAC—
SMILESc1ccc(-c2ccc(O[Al]Oc3ccccc3-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C13H9NOS.C12H10O.Al/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-8,15H;1-9,13H;/q;;+2/p-2
InChIKeyMHOZAAIPCNABJY-UHFFFAOYSA-L
MW422.47 g/mol
LogP6.62
Rot. Bonds6

About CID 58803466

CID 58803466 (PubChem CID 58803466) has the molecular formula C25H17AlNO2S and a molecular weight of 422.47 g/mol.

Molecular Properties

Compound NameCID 58803466
PubChem CID58803466
Molecular FormulaC25H17AlNO2S
Molecular Weight422.47 g/mol
Exact Mass422.08
IUPAC Name—
SMILESc1ccc(-c2ccc(O[Al]Oc3ccccc3-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C13H9NOS.C12H10O.Al/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-8,15H;1-9,13H;/q;;+2/p-2
InChIKeyMHOZAAIPCNABJY-UHFFFAOYSA-L
XLogP6.62
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58803466?
The IUPAC name of CID 58803466 (CID 58803466) is not available.
What is the SMILES notation for CID 58803466?
The canonical SMILES for CID 58803466 is c1ccc(-c2ccc(O[Al]Oc3ccccc3-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of CID 58803466?
The InChIKey is MHOZAAIPCNABJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9NOS.C12H10O.Al/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-8,15H;1-9,13H;/q;;+2/p-2.
What are the key properties of CID 58803466?
CID 58803466 has a molecular weight of 422.47 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58803466 is sourced from PubChem (CID 58803466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).