[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

C30H10BF17 — CID 169097601

IUPAC[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
SMILES[2H]C1C=CC([2H])(c2c(F)c(F)c(B(c3c(F)c(F)cc(F)c3F)c3c(F)c(F)c(F)c(F)c3-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C30H10BF17/c32-8-6-9(33)17(35)14(16(8)34)31(15-24(42)18(36)10(19(37)25(15)43)7-4-2-1-3-5-7)13-11(20(38)26(44)29(47)23(13)41)12-21(39)27(45)30(48)28(46)22(12)40/h2,4,6-7H,1,3,5H2/i1D,3D2,5D2,7D
InChIKeyTWRNQNRWORJLBD-XJXVONOLSA-N
MW710.22 g/mol
LogP8.06
Rot. Bonds5

About [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

[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 (PubChem CID 169097601) has the molecular formula C30H10BF17 and a molecular weight of 710.22 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169097601
Molecular FormulaC30H10BF17
Molecular Weight710.22 g/mol
Exact Mass710.10
IUPAC Name[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
SMILES[2H]C1C=CC([2H])(c2c(F)c(F)c(B(c3c(F)c(F)cc(F)c3F)c3c(F)c(F)c(F)c(F)c3-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C30H10BF17/c32-8-6-9(33)17(35)14(16(8)34)31(15-24(42)18(36)10(19(37)25(15)43)7-4-2-1-3-5-7)13-11(20(38)26(44)29(47)23(13)41)12-21(39)27(45)30(48)28(46)22(12)40/h2,4,6-7H,1,3,5H2/i1D,3D2,5D2,7D
InChIKeyTWRNQNRWORJLBD-XJXVONOLSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.22
LogP ≤ 58.06
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane
CID 22500998
[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
CID 164532168
(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045857
tris(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)borane;tris(2,3,4,5,6,8-hexafluoroquinolin-7-yl)borane;tris(2,3,4,5,6-pentafluorophenyl)borane;tris[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 158331273
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
CID 145237397
CID 172801487
CID 172801487
1,4-difluoro-9-(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)anthracene
CID 87457826
(2,4-difluoro-5-methylphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045807
toluene;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 86749282
2,3,4,5,6,7-hexafluoro-9H-fluorene
CID 22348985
bis(2,3,4,5,6-pentafluorophenyl)-phenylborane
CID 11327649
[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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C1C=CC([2H])(c2c(F)c(F)c(B(c3c(F)c(F)cc(F)c3F)c3c(F)c(F)c(F)c(F)c3-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of [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?
The InChIKey is TWRNQNRWORJLBD-XJXVONOLSA-N. The full InChI is InChI=1S/C30H10BF17/c32-8-6-9(33)17(35)14(16(8)34)31(15-24(42)18(36)10(19(37)25(15)43)7-4-2-1-3-5-7)13-11(20(38)26(44)29(47)23(13)41)12-21(39)27(45)30(48)28(46)22(12)40/h2,4,6-7H,1,3,5H2/i1D,3D2,5D2,7D.
What are the key properties of [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?
[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 has a molecular weight of 710.22 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 169097601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).