9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C27H29Br2NO3 — CID 126053215

About 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126053215) has the molecular formula C27H29Br2NO3 and a molecular weight of 575.34 g/mol. Its IUPAC name is 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126053215
• Molecular Formula: C27H29Br2NO3
• Molecular Weight: 575.34 g/mol
• Exact Mass: 573.05
• IUPAC Name: 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: C#CCOc1c(Br)cc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C27H29Br2NO3/c1-7-8-33-25-16(9-15(28)10-17(25)29)22-23-18(11-26(2,3)13-20(23)31)30(6)19-12-27(4,5)14-21(32)24(19)22/h1,9-10,22H,8,11-14H2,2-6H3
• InChIKey: MEWWLXDGVOQYCJ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.34
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126053215) is 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is C#CCOc1c(Br)cc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is MEWWLXDGVOQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Br2NO3/c1-7-8-33-25-16(9-15(28)10-17(25)29)22-23-18(11-26(2,3)13-20(23)31)30(6)19-12-27(4,5)14-21(32)24(19)22/h1,9-10,22H,8,11-14H2,2-6H3.

What are the key properties of 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 575.34 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126053215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).