9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C29H26Br2N2O8 — CID 126084883

About 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 126084883) has the molecular formula C29H26Br2N2O8 and a molecular weight of 690.34 g/mol. Its IUPAC name is 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• PubChem CID: 126084883
• Molecular Formula: C29H26Br2N2O8
• Molecular Weight: 690.34 g/mol
• Exact Mass: 688.01
• IUPAC Name: 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H26Br2N2O8/c1-28(2)10-19(34)25-22(12-28)40-23-13-29(3,4)11-20(35)26(23)24(25)16-7-14(30)8-17(31)27(16)41-21-6-5-15(32(36)37)9-18(21)33(38)39/h5-9,24H,10-13H2,1-4H3
• InChIKey: IPUDKHBRAVIDBS-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 138.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.34
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The IUPAC name of 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 126084883) is 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

What is the SMILES notation for 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The canonical SMILES for 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The InChIKey is IPUDKHBRAVIDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Br2N2O8/c1-28(2)10-19(34)25-22(12-28)40-23-13-29(3,4)11-20(35)26(23)24(25)16-7-14(30)8-17(31)27(16)41-21-6-5-15(32(36)37)9-18(21)33(38)39/h5-9,24H,10-13H2,1-4H3.

What are the key properties of 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 690.34 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126084883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).