[4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate

C47H40F4O2 — CID 143114590

About [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate

[4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate (PubChem CID 143114590) has the molecular formula C47H40F4O2 and a molecular weight of 712.83 g/mol. Its IUPAC name is [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate
• PubChem CID: 143114590
• Molecular Formula: C47H40F4O2
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.30
• IUPAC Name: [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate
• SMILES: CC(C)(C)c1ccc2c(c1)C(C(=O)Oc1ccc(-c3cc(F)c(C(c4ccc(F)cc4)c4ccc(F)cc4)c(F)c3)cc1)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C47H40F4O2/c1-46(2,3)31-13-21-36-37-22-14-32(47(4,5)6)26-39(37)43(38(36)25-31)45(52)53-35-19-11-27(12-20-35)30-23-40(50)44(41(51)24-30)42(28-7-15-33(48)16-8-28)29-9-17-34(49)18-10-29/h7-26,42-43H,1-6H3
• InChIKey: ZTOMOYAMIZYYRU-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate?

The IUPAC name of [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate (CID 143114590) is [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate.

What is the SMILES notation for [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate?

The canonical SMILES for [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate is CC(C)(C)c1ccc2c(c1)C(C(=O)Oc1ccc(-c3cc(F)c(C(c4ccc(F)cc4)c4ccc(F)cc4)c(F)c3)cc1)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate?

The InChIKey is ZTOMOYAMIZYYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F4O2/c1-46(2,3)31-13-21-36-37-22-14-32(47(4,5)6)26-39(37)43(38(36)25-31)45(52)53-35-19-11-27(12-20-35)30-23-40(50)44(41(51)24-30)42(28-7-15-33(48)16-8-28)29-9-17-34(49)18-10-29/h7-26,42-43H,1-6H3.

What are the key properties of [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate?

[4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate has a molecular weight of 712.83 g/mol, XLogP of 12.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[bis(4-fluorophenyl)methyl]-3,5-difluorophenyl]phenyl] 2,7-ditert-butyl-9H-fluorene-9-carboxylate is sourced from PubChem (CID 143114590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).