(2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane

C28H10BF11O2 — CID 141052272

About (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane

(2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane (PubChem CID 141052272) has the molecular formula C28H10BF11O2 and a molecular weight of 598.18 g/mol. Its IUPAC name is (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane.

Molecular Properties

• Compound Name: (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
• PubChem CID: 141052272
• Molecular Formula: C28H10BF11O2
• Molecular Weight: 598.18 g/mol
• Exact Mass: 598.06
• IUPAC Name: (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
• SMILES: Fc1ccc(OB(Oc2cccc3ccccc23)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1
• InChI: InChI=1S/C28H10BF11O2/c30-12-8-9-16(14(31)10-12)42-29(41-15-7-3-5-11-4-1-2-6-13(11)15)19-17(20(32)24(36)27(39)23(19)35)18-21(33)25(37)28(40)26(38)22(18)34/h1-10H
• InChIKey: DJWAYGIBJZNEMC-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.18
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?

The IUPAC name of (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane (CID 141052272) is (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane.

What is the SMILES notation for (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?

The canonical SMILES for (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane is Fc1ccc(OB(Oc2cccc3ccccc23)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1.

What is the InChIKey of (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?

The InChIKey is DJWAYGIBJZNEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10BF11O2/c30-12-8-9-16(14(31)10-12)42-29(41-15-7-3-5-11-4-1-2-6-13(11)15)19-17(20(32)24(36)27(39)23(19)35)18-21(33)25(37)28(40)26(38)22(18)34/h1-10H.

What are the key properties of (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?

(2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane has a molecular weight of 598.18 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane is sourced from PubChem (CID 141052272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).