tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane

C36BF27 — CID 12994093

IUPACtris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2B(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)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C36BF27/c38-10-1(4-13(41)25(53)34(62)26(54)14(4)42)7(19(47)31(59)22(10)50)37(8-2(11(39)23(51)32(60)20(8)48)5-15(43)27(55)35(63)28(56)16(5)44)9-3(12(40)24(52)33(61)21(9)49)6-17(45)29(57)36(64)30(58)18(6)46
InChIKeyRWXIPFGJVVTMMM-UHFFFAOYSA-N
MW956.15 g/mol
LogP10.96
Rot. Bonds6

About tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane

tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane (PubChem CID 12994093) has the molecular formula C36BF27 and a molecular weight of 956.15 g/mol. Its IUPAC name is tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane.

Molecular Properties

Compound Nametris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
PubChem CID12994093
Molecular FormulaC36BF27
Molecular Weight956.15 g/mol
Exact Mass955.97
IUPAC Nametris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2B(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)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C36BF27/c38-10-1(4-13(41)25(53)34(62)26(54)14(4)42)7(19(47)31(59)22(10)50)37(8-2(11(39)23(51)32(60)20(8)48)5-15(43)27(55)35(63)28(56)16(5)44)9-3(12(40)24(52)33(61)21(9)49)6-17(45)29(57)36(64)30(58)18(6)46
InChIKeyRWXIPFGJVVTMMM-UHFFFAOYSA-N
XLogP10.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.15
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?
The IUPAC name of tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane (CID 12994093) is tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane.
What is the SMILES notation for tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?
The canonical SMILES for tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane is Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2B(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)c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?
The InChIKey is RWXIPFGJVVTMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36BF27/c38-10-1(4-13(41)25(53)34(62)26(54)14(4)42)7(19(47)31(59)22(10)50)37(8-2(11(39)23(51)32(60)20(8)48)5-15(43)27(55)35(63)28(56)16(5)44)9-3(12(40)24(52)33(61)21(9)49)6-17(45)29(57)36(64)30(58)18(6)46.
What are the key properties of tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane?
tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane has a molecular weight of 956.15 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane is sourced from PubChem (CID 12994093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).