bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane

C30BF23O2 — CID 141052417

About bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane

bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane (PubChem CID 141052417) has the molecular formula C30BF23O2 and a molecular weight of 840.09 g/mol. Its IUPAC name is bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane.

Molecular Properties

• Compound Name: bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
• PubChem CID: 141052417
• Molecular Formula: C30BF23O2
• Molecular Weight: 840.09 g/mol
• Exact Mass: 839.96
• IUPAC Name: bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
• SMILES: FC1=C(F)C(F)(OB(OC2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C30BF23O2/c32-8-1(2-9(33)19(43)26(50)20(44)10(2)34)7(17(41)25(49)18(8)42)31(55-29(53)5-3(13(37)27(29)51)11(35)21(45)23(47)15(5)39)56-30(54)6-4(14(38)28(30)52)12(36)22(46)24(48)16(6)40
• InChIKey: KIRTWUKRXBIRJA-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.09
LogP ≤ 5	10.33
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 bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?

The IUPAC name of bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane (CID 141052417) is bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane.

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

The canonical SMILES for bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane is FC1=C(F)C(F)(OB(OC2(F)C(F)=C(F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c21.

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

The InChIKey is KIRTWUKRXBIRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30BF23O2/c32-8-1(2-9(33)19(43)26(50)20(44)10(2)34)7(17(41)25(49)18(8)42)31(55-29(53)5-3(13(37)27(29)51)11(35)21(45)23(47)15(5)39)56-30(54)6-4(14(38)28(30)52)12(36)22(46)24(48)16(6)40.

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

bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane has a molecular weight of 840.09 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane is sourced from PubChem (CID 141052417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).