(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane

C34BF25O2 — CID 141042613

About (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane (PubChem CID 141042613) has the molecular formula C34BF25O2 and a molecular weight of 926.13 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane
• PubChem CID: 141042613
• Molecular Formula: C34BF25O2
• Molecular Weight: 926.13 g/mol
• Exact Mass: 925.96
• IUPAC Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane
• SMILES: Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2OB(Oc2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F
• InChI: InChI=1S/C34BF25O2/c36-8-1-2(10(38)20(48)19(8)47)9(37)18(46)17(45)7(1)35(61-33-5(15(43)25(53)29(57)31(33)59)3-11(39)21(49)27(55)22(50)12(3)40)62-34-6(16(44)26(54)30(58)32(34)60)4-13(41)23(51)28(56)24(52)14(4)42
• InChIKey: DNUYOZDTZITNNR-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.13
LogP ≤ 5	11.50
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 (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

The IUPAC name of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane (CID 141042613) is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane.

What is the SMILES notation for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

The canonical SMILES for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane is Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2OB(Oc2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F.

What is the InChIKey of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

The InChIKey is DNUYOZDTZITNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34BF25O2/c36-8-1-2(10(38)20(48)19(8)47)9(37)18(46)17(45)7(1)35(61-33-5(15(43)25(53)29(57)31(33)59)3-11(39)21(49)27(55)22(50)12(3)40)62-34-6(16(44)26(54)30(58)32(34)60)4-13(41)23(51)28(56)24(52)14(4)42.

What are the key properties of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane has a molecular weight of 926.13 g/mol, XLogP of 11.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane is sourced from PubChem (CID 141042613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).