N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine

C39H47B2F3N2O2 — CID 139051589

IUPACN-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)N2C=CC(C(F)(F)F)=C/C2=C\N(B2OC(C)(C)C(C)(C)O2)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C39H47B2F3N2O2/c1-24-18-28(5)34(29(6)19-24)40(35-30(7)20-25(2)21-31(35)8)45-17-16-32(39(42,43)44)22-33(45)23-46(36-26(3)14-13-15-27(36)4)41-47-37(9,10)38(11,12)48-41/h13-23H,1-12H3/b33-23+
InChIKeyUYZSGKAZPIIBLU-GZZLJNBRSA-N
MW654.44 g/mol
LogP8.51
Rot. Bonds6

About N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine

N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine (PubChem CID 139051589) has the molecular formula C39H47B2F3N2O2 and a molecular weight of 654.44 g/mol. Its IUPAC name is N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine
PubChem CID139051589
Molecular FormulaC39H47B2F3N2O2
Molecular Weight654.44 g/mol
Exact Mass654.38
IUPAC NameN-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)N2C=CC(C(F)(F)F)=C/C2=C\N(B2OC(C)(C)C(C)(C)O2)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C39H47B2F3N2O2/c1-24-18-28(5)34(29(6)19-24)40(35-30(7)20-25(2)21-31(35)8)45-17-16-32(39(42,43)44)22-33(45)23-46(36-26(3)14-13-15-27(36)4)41-47-37(9,10)38(11,12)48-41/h13-23H,1-12H3/b33-23+
InChIKeyUYZSGKAZPIIBLU-GZZLJNBRSA-N
XLogP8.51
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.44
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine?
The IUPAC name of N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine (CID 139051589) is N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine.
What is the SMILES notation for N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine?
The canonical SMILES for N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N2C=CC(C(F)(F)F)=C/C2=C\N(B2OC(C)(C)C(C)(C)O2)c2c(C)cccc2C)c(C)c1.
What is the InChIKey of N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine?
The InChIKey is UYZSGKAZPIIBLU-GZZLJNBRSA-N. The full InChI is InChI=1S/C39H47B2F3N2O2/c1-24-18-28(5)34(29(6)19-24)40(35-30(7)20-25(2)21-31(35)8)45-17-16-32(39(42,43)44)22-33(45)23-46(36-26(3)14-13-15-27(36)4)41-47-37(9,10)38(11,12)48-41/h13-23H,1-12H3/b33-23+.
What are the key properties of N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine?
N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine has a molecular weight of 654.44 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-bis(2,4,6-trimethylphenyl)boranyl-4-(trifluoromethyl)-2-pyridinylidene]methyl]-N-(2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amine is sourced from PubChem (CID 139051589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).