3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde

C38H31NO4 — CID 167054645

About 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde

3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde (PubChem CID 167054645) has the molecular formula C38H31NO4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde
• PubChem CID: 167054645
• Molecular Formula: C38H31NO4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.23
• IUPAC Name: 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde
• SMILES: Cc1ccc(N2c3ccccc3C(C)(C)c3ccccc32)cc1Oc1c(C=O)c(C)c2c(=O)c3ccccc3oc2c1C
• InChI: InChI=1S/C38H31NO4/c1-22-18-19-25(39-30-15-9-7-13-28(30)38(4,5)29-14-8-10-16-31(29)39)20-33(22)43-36-24(3)37-34(23(2)27(36)21-40)35(41)26-12-6-11-17-32(26)42-37/h6-21H,1-5H3
• InChIKey: WOJPFRUZKPXXCE-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde?

The IUPAC name of 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde (CID 167054645) is 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde.

What is the SMILES notation for 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde?

The canonical SMILES for 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde is Cc1ccc(N2c3ccccc3C(C)(C)c3ccccc32)cc1Oc1c(C=O)c(C)c2c(=O)c3ccccc3oc2c1C.

What is the InChIKey of 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde?

The InChIKey is WOJPFRUZKPXXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO4/c1-22-18-19-25(39-30-15-9-7-13-28(30)38(4,5)29-14-8-10-16-31(29)39)20-33(22)43-36-24(3)37-34(23(2)27(36)21-40)35(41)26-12-6-11-17-32(26)42-37/h6-21H,1-5H3.

What are the key properties of 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde?

3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde has a molecular weight of 565.67 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(9,9-dimethylacridin-10-yl)-2-methylphenoxy]-1,4-dimethyl-9-oxoxanthene-2-carbaldehyde is sourced from PubChem (CID 167054645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).