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

C36H3BF24 — CID 22500998

IUPACtris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane
SMILESFc1cc(F)c(-c2c(F)c(F)c(F)c(B(c3c(F)c(F)c(F)c(-c4c(F)cc(F)c(F)c4F)c3F)c3c(F)c(F)c(F)c(-c4c(F)cc(F)c(F)c4F)c3F)c2F)c(F)c1F
InChIInChI=1S/C36H3BF24/c38-4-1-7(41)19(44)25(50)10(4)13-22(47)16(31(56)34(59)28(13)53)37(17-23(48)14(29(54)35(60)32(17)57)11-5(39)2-8(42)20(45)26(11)51)18-24(49)15(30(55)36(61)33(18)58)12-6(40)3-9(43)21(46)27(12)52/h1-3H
InChIKeyDHWDUGONFSKLKN-UHFFFAOYSA-N
MW902.18 g/mol
LogP10.54
Rot. Bonds6

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

tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane (PubChem CID 22500998) has the molecular formula C36H3BF24 and a molecular weight of 902.18 g/mol. Its IUPAC name is tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane.

Molecular Properties

Compound Nametris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane
PubChem CID22500998
Molecular FormulaC36H3BF24
Molecular Weight902.18 g/mol
Exact Mass901.99
IUPAC Nametris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane
SMILESFc1cc(F)c(-c2c(F)c(F)c(F)c(B(c3c(F)c(F)c(F)c(-c4c(F)cc(F)c(F)c4F)c3F)c3c(F)c(F)c(F)c(-c4c(F)cc(F)c(F)c4F)c3F)c2F)c(F)c1F
InChIInChI=1S/C36H3BF24/c38-4-1-7(41)19(44)25(50)10(4)13-22(47)16(31(56)34(59)28(13)53)37(17-23(48)14(29(54)35(60)32(17)57)11-5(39)2-8(42)20(45)26(11)51)18-24(49)15(30(55)36(61)33(18)58)12-6(40)3-9(43)21(46)27(12)52/h1-3H
InChIKeyDHWDUGONFSKLKN-UHFFFAOYSA-N
XLogP10.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.18
LogP ≤ 510.54
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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Related Compounds

1,2,3,5,6,7-hexafluoro-4,8-bis(2,3,4,6-tetrafluorophenyl)naphthalene
CID 12635103
CID 172801487
CID 172801487
[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
CID 164532168
[2,3,5,6-tetrafluoro-4-(1,4,5,5,6,6-hexadeuteriocyclohex-2-en-1-yl)phenyl]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-(2,3,5,6-tetrafluorophenyl)borane
CID 169097601
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
CID 145237397
magnesium;1,2,3,4,5-pentafluorobenzene;dibromide
CID 157145782
boric acid;1,2,3,4,5-pentafluorobenzene;silver
CID 159886582
ethane;fluoromethane;1,2,3,4,5-pentafluorobenzene
CID 165395755
4-(2,3,4,6-tetrafluorophenyl)pyridine
CID 46317135
3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline
CID 118991076
(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045857
[2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,4-difluorophenyl]-(2,3,4,5,6-pentafluorophenyl)-(2,3,4-trifluorophenyl)borane
CID 101442216

Frequently Asked Questions

What is the IUPAC name of tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane?
The IUPAC name of tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane (CID 22500998) is tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane.
What is the SMILES notation for tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane?
The canonical SMILES for tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane is Fc1cc(F)c(-c2c(F)c(F)c(F)c(B(c3c(F)c(F)c(F)c(-c4c(F)cc(F)c(F)c4F)c3F)c3c(F)c(F)c(F)c(-c4c(F)cc(F)c(F)c4F)c3F)c2F)c(F)c1F.
What is the InChIKey of tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane?
The InChIKey is DHWDUGONFSKLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H3BF24/c38-4-1-7(41)19(44)25(50)10(4)13-22(47)16(31(56)34(59)28(13)53)37(17-23(48)14(29(54)35(60)32(17)57)11-5(39)2-8(42)20(45)26(11)51)18-24(49)15(30(55)36(61)33(18)58)12-6(40)3-9(43)21(46)27(12)52/h1-3H.
What are the key properties of tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane?
tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane has a molecular weight of 902.18 g/mol, XLogP of 10.54, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane is sourced from PubChem (CID 22500998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).