4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate

C37H33F3O2 — CID 129041346

About 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate

4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate (PubChem CID 129041346) has the molecular formula C37H33F3O2 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate
• PubChem CID: 129041346
• Molecular Formula: C37H33F3O2
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.24
• IUPAC Name: 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3ccccc3-4)ccc1-2
• InChI: InChI=1S/C37H33F3O2/c1-5-34(41)42-19-9-8-10-23-13-16-27-28-17-14-24(21-32(28)35(2,3)31(27)20-23)25-15-18-29-26-11-6-7-12-30(26)36(4,33(29)22-25)37(38,39)40/h5-7,11-18,20-22H,1,8-10,19H2,2-4H3
• InChIKey: DTSDBPMNOZIQHE-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate?

The IUPAC name of 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate (CID 129041346) is 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate.

What is the SMILES notation for 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate?

The canonical SMILES for 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate is C=CC(=O)OCCCCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3ccccc3-4)ccc1-2.

What is the InChIKey of 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate?

The InChIKey is DTSDBPMNOZIQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3O2/c1-5-34(41)42-19-9-8-10-23-13-16-27-28-17-14-24(21-32(28)35(2,3)31(27)20-23)25-15-18-29-26-11-6-7-12-30(26)36(4,33(29)22-25)37(38,39)40/h5-7,11-18,20-22H,1,8-10,19H2,2-4H3.

What are the key properties of 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate?

4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate has a molecular weight of 566.66 g/mol, XLogP of 9.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate is sourced from PubChem (CID 129041346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).