tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide

C31H3BF21- — CID 101101216

IUPACtris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide
SMILESC[B-](c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)(c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C31H3BF21/c1-32(8-2-5(14(36)23(45)20(8)42)17(39)29(51)26(48)11(2)33,9-3-6(15(37)24(46)21(9)43)18(40)30(52)27(49)12(3)34)10-4-7(16(38)25(47)22(10)44)19(41)31(53)28(50)13(4)35/h1H3/q-1
InChIKeyIDUJOJAGJFYKJB-UHFFFAOYSA-N
MW785.13 g/mol
LogP9.17
Rot. Bonds3

About tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide

tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide (PubChem CID 101101216) has the molecular formula C31H3BF21- and a molecular weight of 785.13 g/mol. Its IUPAC name is tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide
PubChem CID101101216
Molecular FormulaC31H3BF21-
Molecular Weight785.13 g/mol
Exact Mass785.00
IUPAC Nametris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide
SMILESC[B-](c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)(c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C31H3BF21/c1-32(8-2-5(14(36)23(45)20(8)42)17(39)29(51)26(48)11(2)33,9-3-6(15(37)24(46)21(9)43)18(40)30(52)27(49)12(3)34)10-4-7(16(38)25(47)22(10)44)19(41)31(53)28(50)13(4)35/h1H3/q-1
InChIKeyIDUJOJAGJFYKJB-UHFFFAOYSA-N
XLogP9.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.13
LogP ≤ 59.17
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-heptafluoronaphthalen-1-yl)-bis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87467756
carbanylium;fluoromethane;trimethyl-(2,3,4,5,6-pentafluorophenyl)boranuide
CID 161118161
2,3,5,6,8,9,11,12,19,20-decafluorohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
CID 58827575
1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorotriphenylene
CID 12871319
prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
CID 174060481
carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)
CID 23229678
ruthenium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 140502353
dilithium;pentakis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 173034604
palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate
CID 175989138
ethylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87610045
(dimethylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 5251562
magnesium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride
CID 175877855

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide?
The IUPAC name of tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide (CID 101101216) is tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide.
What is the SMILES notation for tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide?
The canonical SMILES for tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide is C[B-](c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)(c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide?
The InChIKey is IDUJOJAGJFYKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H3BF21/c1-32(8-2-5(14(36)23(45)20(8)42)17(39)29(51)26(48)11(2)33,9-3-6(15(37)24(46)21(9)43)18(40)30(52)27(49)12(3)34)10-4-7(16(38)25(47)22(10)44)19(41)31(53)28(50)13(4)35/h1H3/q-1.
What are the key properties of tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide?
tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide has a molecular weight of 785.13 g/mol, XLogP of 9.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-methylboranuide is sourced from PubChem (CID 101101216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).