(3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane

C26H3BF16 — CID 141052357

IUPAC(3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane
SMILESFc1ccc(B(c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)cc1F
InChIInChI=1S/C26H3BF16/c28-5-2-1-4(3-6(5)29)27(11-7-9(15(32)21(38)19(11)36)17(34)25(42)23(40)13(7)30)12-8-10(16(33)22(39)20(12)37)18(35)26(43)24(41)14(8)31/h1-3H
InChIKeyCHZDEUNQHFKRLU-UHFFFAOYSA-N
MW630.09 g/mol
LogP6.73
Rot. Bonds3

About (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane

(3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane (PubChem CID 141052357) has the molecular formula C26H3BF16 and a molecular weight of 630.09 g/mol. Its IUPAC name is (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane.

Molecular Properties

Compound Name(3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane
PubChem CID141052357
Molecular FormulaC26H3BF16
Molecular Weight630.09 g/mol
Exact Mass630.01
IUPAC Name(3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane
SMILESFc1ccc(B(c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)cc1F
InChIInChI=1S/C26H3BF16/c28-5-2-1-4(3-6(5)29)27(11-7-9(15(32)21(38)19(11)36)17(34)25(42)23(40)13(7)30)12-8-10(16(33)22(39)20(12)37)18(35)26(43)24(41)14(8)31/h1-3H
InChIKeyCHZDEUNQHFKRLU-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.09
LogP ≤ 56.73
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

bis(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)-(2,3,4,5,6-pentafluorophenyl)borane
CID 22456526
bis(2,3,4,5,6-pentafluorophenyl)-phenylborane
CID 11327649
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
CID 145237397
tris(3,4,5-trifluorophenyl)borane
CID 159623695
(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane
CID 141042720
[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
CID 164532168
tris(3,4-difluorophenyl)bismuthane
CID 87591031
potassium 1,2-difluoro-4-methanidylbenzene
CID 162451456
(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane
CID 141045206
(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid
CID 155897456
toluene;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 86749282
(3-borono-4-fluorophenyl)boronic acid
CID 150550580

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane?
The IUPAC name of (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane (CID 141052357) is (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane.
What is the SMILES notation for (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane?
The canonical SMILES for (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane is Fc1ccc(B(c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)cc1F.
What is the InChIKey of (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane?
The InChIKey is CHZDEUNQHFKRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H3BF16/c28-5-2-1-4(3-6(5)29)27(11-7-9(15(32)21(38)19(11)36)17(34)25(42)23(40)13(7)30)12-8-10(16(33)22(39)20(12)37)18(35)26(43)24(41)14(8)31/h1-3H.
What are the key properties of (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane?
(3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane has a molecular weight of 630.09 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-bis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)borane is sourced from PubChem (CID 141052357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).