tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane

C33H9BF18 — CID 22501011

IUPACtris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane
SMILESCc1c(F)c(F)c2c(B(c3c(F)c(F)c(F)c4c(F)c(C)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(C)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C33H9BF18/c1-4-16(35)10-7(22(41)19(4)38)13(28(47)31(50)25(10)44)34(14-8-11(26(45)32(51)29(14)48)17(36)5(2)20(39)23(8)42)15-9-12(27(46)33(52)30(15)49)18(37)6(3)21(40)24(9)43/h1-3H3
InChIKeyKYZODXBGFMMRHJ-UHFFFAOYSA-N
MW758.21 g/mol
LogP9.09
Rot. Bonds3

About tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane

tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane (PubChem CID 22501011) has the molecular formula C33H9BF18 and a molecular weight of 758.21 g/mol. Its IUPAC name is tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane.

Molecular Properties

Compound Nametris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane
PubChem CID22501011
Molecular FormulaC33H9BF18
Molecular Weight758.21 g/mol
Exact Mass758.05
IUPAC Nametris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane
SMILESCc1c(F)c(F)c2c(B(c3c(F)c(F)c(F)c4c(F)c(C)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(C)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C33H9BF18/c1-4-16(35)10-7(22(41)19(4)38)13(28(47)31(50)25(10)44)34(14-8-11(26(45)32(51)29(14)48)17(36)5(2)20(39)23(8)42)15-9-12(27(46)33(52)30(15)49)18(37)6(3)21(40)24(9)43/h1-3H3
InChIKeyKYZODXBGFMMRHJ-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.21
LogP ≤ 59.09
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'}

Analyze tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane?
The IUPAC name of tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane (CID 22501011) is tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane.
What is the SMILES notation for tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane?
The canonical SMILES for tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane is Cc1c(F)c(F)c2c(B(c3c(F)c(F)c(F)c4c(F)c(C)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(C)c(F)c(F)c34)c(F)c(F)c(F)c2c1F.
What is the InChIKey of tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane?
The InChIKey is KYZODXBGFMMRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H9BF18/c1-4-16(35)10-7(22(41)19(4)38)13(28(47)31(50)25(10)44)34(14-8-11(26(45)32(51)29(14)48)17(36)5(2)20(39)23(8)42)15-9-12(27(46)33(52)30(15)49)18(37)6(3)21(40)24(9)43/h1-3H3.
What are the key properties of tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane?
tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane has a molecular weight of 758.21 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,7,8-hexafluoro-6-methylnaphthalen-1-yl)borane is sourced from PubChem (CID 22501011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).