[4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

C32H36Br2O4 — CID 4861472

About [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

[4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861472) has the molecular formula C32H36Br2O4 and a molecular weight of 644.44 g/mol. Its IUPAC name is [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
• PubChem CID: 4861472
• Molecular Formula: C32H36Br2O4
• Molecular Weight: 644.44 g/mol
• Exact Mass: 642.10
• IUPAC Name: [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
• SMILES: CC12CCC(C(=O)Oc3ccc(OC(=O)C45CCC(C)(C4Br)C5(C)C)c(-c4ccccc4)c3)(C1Br)C2(C)C
• InChI: InChI=1S/C32H36Br2O4/c1-27(2)29(5)14-16-31(27,23(29)33)25(35)37-20-12-13-22(21(18-20)19-10-8-7-9-11-19)38-26(36)32-17-15-30(6,24(32)34)28(32,3)4/h7-13,18,23-24H,14-17H2,1-6H3
• InChIKey: MXZBYHNXKPRTPT-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.44
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The IUPAC name of [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861472) is [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.

What is the SMILES notation for [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The canonical SMILES for [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is CC12CCC(C(=O)Oc3ccc(OC(=O)C45CCC(C)(C4Br)C5(C)C)c(-c4ccccc4)c3)(C1Br)C2(C)C.

What is the InChIKey of [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The InChIKey is MXZBYHNXKPRTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Br2O4/c1-27(2)29(5)14-16-31(27,23(29)33)25(35)37-20-12-13-22(21(18-20)19-10-8-7-9-11-19)38-26(36)32-17-15-30(6,24(32)34)28(32,3)4/h7-13,18,23-24H,14-17H2,1-6H3.

What are the key properties of [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

[4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 644.44 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxy-3-phenylphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).