9,9-dimethyl-10-phenoxathiin-3-ylacridine

C27H21NOS — CID 122664652

IUPAC9,9-dimethyl-10-phenoxathiin-3-ylacridine
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2S3)c2ccccc21
InChIInChI=1S/C27H21NOS/c1-27(2)19-9-3-5-11-21(19)28(22-12-6-4-10-20(22)27)18-15-16-26-24(17-18)29-23-13-7-8-14-25(23)30-26/h3-17H,1-2H3
InChIKeyHNSVLWZOFSVKQE-UHFFFAOYSA-N
MW407.54 g/mol
LogP8.05
Rot. Bonds1

About 9,9-dimethyl-10-phenoxathiin-3-ylacridine

9,9-dimethyl-10-phenoxathiin-3-ylacridine (PubChem CID 122664652) has the molecular formula C27H21NOS and a molecular weight of 407.54 g/mol. Its IUPAC name is 9,9-dimethyl-10-phenoxathiin-3-ylacridine.

Molecular Properties

Compound Name9,9-dimethyl-10-phenoxathiin-3-ylacridine
PubChem CID122664652
Molecular FormulaC27H21NOS
Molecular Weight407.54 g/mol
Exact Mass407.13
IUPAC Name9,9-dimethyl-10-phenoxathiin-3-ylacridine
SMILESCC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2S3)c2ccccc21
InChIInChI=1S/C27H21NOS/c1-27(2)19-9-3-5-11-21(19)28(22-12-6-4-10-20(22)27)18-15-16-26-24(17-18)29-23-13-7-8-14-25(23)30-26/h3-17H,1-2H3
InChIKeyHNSVLWZOFSVKQE-UHFFFAOYSA-N
XLogP8.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-phenoxathiin-3-ylacridine?
The IUPAC name of 9,9-dimethyl-10-phenoxathiin-3-ylacridine (CID 122664652) is 9,9-dimethyl-10-phenoxathiin-3-ylacridine.
What is the SMILES notation for 9,9-dimethyl-10-phenoxathiin-3-ylacridine?
The canonical SMILES for 9,9-dimethyl-10-phenoxathiin-3-ylacridine is CC1(C)c2ccccc2N(c2ccc3c(c2)Oc2ccccc2S3)c2ccccc21.
What is the InChIKey of 9,9-dimethyl-10-phenoxathiin-3-ylacridine?
The InChIKey is HNSVLWZOFSVKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NOS/c1-27(2)19-9-3-5-11-21(19)28(22-12-6-4-10-20(22)27)18-15-16-26-24(17-18)29-23-13-7-8-14-25(23)30-26/h3-17H,1-2H3.
What are the key properties of 9,9-dimethyl-10-phenoxathiin-3-ylacridine?
9,9-dimethyl-10-phenoxathiin-3-ylacridine has a molecular weight of 407.54 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10-phenoxathiin-3-ylacridine is sourced from PubChem (CID 122664652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).