1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

C35H39F3O6 — CID 134460769

About 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (PubChem CID 134460769) has the molecular formula C35H39F3O6 and a molecular weight of 612.69 g/mol. Its IUPAC name is 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
• PubChem CID: 134460769
• Molecular Formula: C35H39F3O6
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.27
• IUPAC Name: 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
• SMILES: CC(C)(CC(C)(CC(C)(C)C(=O)OC(F)(F)F)C(=O)OC1CC2CCC1C2)C(=O)Oc1ccc2cc3ccccc3cc2c1
• InChI: InChI=1S/C35H39F3O6/c1-32(2,29(39)42-27-13-12-24-16-22-8-6-7-9-23(22)17-26(24)18-27)19-34(5,20-33(3,4)30(40)44-35(36,37)38)31(41)43-28-15-21-10-11-25(28)14-21/h6-9,12-13,16-18,21,25,28H,10-11,14-15,19-20H2,1-5H3
• InChIKey: FFABZRMKPNSJJB-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?

The IUPAC name of 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (CID 134460769) is 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.

What is the SMILES notation for 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?

The canonical SMILES for 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is CC(C)(CC(C)(CC(C)(C)C(=O)OC(F)(F)F)C(=O)OC1CC2CCC1C2)C(=O)Oc1ccc2cc3ccccc3cc2c1.

What is the InChIKey of 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?

The InChIKey is FFABZRMKPNSJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3O6/c1-32(2,29(39)42-27-13-12-24-16-22-8-6-7-9-23(22)17-26(24)18-27)19-34(5,20-33(3,4)30(40)44-35(36,37)38)31(41)43-28-15-21-10-11-25(28)14-21/h6-9,12-13,16-18,21,25,28H,10-11,14-15,19-20H2,1-5H3.

What are the key properties of 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?

1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate has a molecular weight of 612.69 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134460769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).