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

C33H9BF18 — CID 22501010

IUPACtris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane
SMILESCc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1B(c1c(C)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)c1c(C)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C33H9BF18/c1-4-13(7-10(22(41)16(4)35)25(44)31(50)28(47)19(7)38)34(14-5(2)17(36)23(42)11-8(14)20(39)29(48)32(51)26(11)45)15-6(3)18(37)24(43)12-9(15)21(40)30(49)33(52)27(12)46/h1-3H3
InChIKeyQCYYJEPQSCUMMQ-UHFFFAOYSA-N
MW758.21 g/mol
LogP9.09
Rot. Bonds3

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

tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane (PubChem CID 22501010) has the molecular formula C33H9BF18 and a molecular weight of 758.21 g/mol. Its IUPAC name is tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane.

Molecular Properties

Compound Nametris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane
PubChem CID22501010
Molecular FormulaC33H9BF18
Molecular Weight758.21 g/mol
Exact Mass758.05
IUPAC Nametris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane
SMILESCc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1B(c1c(C)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)c1c(C)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C33H9BF18/c1-4-13(7-10(22(41)16(4)35)25(44)31(50)28(47)19(7)38)34(14-5(2)17(36)23(42)11-8(14)20(39)29(48)32(51)26(11)45)15-6(3)18(37)24(43)12-9(15)21(40)30(49)33(52)27(12)46/h1-3H3
InChIKeyQCYYJEPQSCUMMQ-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'}

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Frequently Asked Questions

What is the IUPAC name of tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane?
The IUPAC name of tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane (CID 22501010) is tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane.
What is the SMILES notation for tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane?
The canonical SMILES for tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane is Cc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1B(c1c(C)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)c1c(C)c(F)c(F)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane?
The InChIKey is QCYYJEPQSCUMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H9BF18/c1-4-13(7-10(22(41)16(4)35)25(44)31(50)28(47)19(7)38)34(14-5(2)17(36)23(42)11-8(14)20(39)29(48)32(51)26(11)45)15-6(3)18(37)24(43)12-9(15)21(40)30(49)33(52)27(12)46/h1-3H3.
What are the key properties of tris(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane?
tris(3,4,5,6,7,8-hexafluoro-2-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(3,4,5,6,7,8-hexafluoro-2-methylnaphthalen-1-yl)borane is sourced from PubChem (CID 22501010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).