CID 164943595

C33H22N3Se — CID 164943595

About CID 164943595

CID 164943595 (PubChem CID 164943595) has the molecular formula C33H22N3Se and a molecular weight of 539.52 g/mol.

Molecular Properties

• Compound Name: CID 164943595
• PubChem CID: 164943595
• Molecular Formula: C33H22N3Se
• Molecular Weight: 539.52 g/mol
• Exact Mass: 540.10
• IUPAC Name: —
• SMILES: [Se]c1c(-c2ccccc2)cccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C33H22N3Se/c37-30-28(25-13-6-2-7-14-25)17-10-18-29(30)33-35-31(26-15-8-3-9-16-26)34-32(36-33)27-21-19-24(20-22-27)23-11-4-1-5-12-23/h1-22H
• InChIKey: ZANHHZPKNKSGOE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 164943595?

The IUPAC name of CID 164943595 (CID 164943595) is not available.

What is the SMILES notation for CID 164943595?

The canonical SMILES for CID 164943595 is [Se]c1c(-c2ccccc2)cccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.

What is the InChIKey of CID 164943595?

The InChIKey is ZANHHZPKNKSGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N3Se/c37-30-28(25-13-6-2-7-14-25)17-10-18-29(30)33-35-31(26-15-8-3-9-16-26)34-32(36-33)27-21-19-24(20-22-27)23-11-4-1-5-12-23/h1-22H.

What are the key properties of CID 164943595?

CID 164943595 has a molecular weight of 539.52 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164943595 is sourced from PubChem (CID 164943595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).