1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C34H22BrNO3 — CID 3122295

About 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3122295) has the molecular formula C34H22BrNO3 and a molecular weight of 572.46 g/mol. Its IUPAC name is 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 3122295
• Molecular Formula: C34H22BrNO3
• Molecular Weight: 572.46 g/mol
• Exact Mass: 571.08
• IUPAC Name: 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1
• InChI: InChI=1S/C34H22BrNO3/c35-34-26-13-5-3-11-24(26)29(25-12-4-6-14-27(25)34)30-31(34)33(38)36(32(30)37)21-16-18-22(19-17-21)39-28-15-7-9-20-8-1-2-10-23(20)28/h1-19,29-31H
• InChIKey: XZBMLIFURVANJC-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3122295) is 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1.

What is the InChIKey of 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is XZBMLIFURVANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BrNO3/c35-34-26-13-5-3-11-24(26)29(25-12-4-6-14-27(25)34)30-31(34)33(38)36(32(30)37)21-16-18-22(19-17-21)39-28-15-7-9-20-8-1-2-10-23(20)28/h1-19,29-31H.

What are the key properties of 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 572.46 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-17-(4-naphthalen-1-yloxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 3122295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).