(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine

C48H56B2F3N3O2 — CID 139051573

IUPAC(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)N(/C=C(\c2ccc(C(F)(F)F)cn2)N(B2OC(C)(C)C(C)(C)O2)c2c(C)cccc2C)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C48H56B2F3N3O2/c1-29-23-35(7)42(36(8)24-29)49(43-37(9)25-30(2)26-38(43)10)55(44-31(3)17-15-18-32(44)4)28-41(40-22-21-39(27-54-40)48(51,52)53)56(45-33(5)19-16-20-34(45)6)50-57-46(11,12)47(13,14)58-50/h15-28H,1-14H3/b41-28+
InChIKeyHWRUVNYHRMCTEJ-SISPBFPDSA-N
MW785.61 g/mol
LogP10.89
Rot. Bonds9

About (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine

(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine (PubChem CID 139051573) has the molecular formula C48H56B2F3N3O2 and a molecular weight of 785.61 g/mol. Its IUPAC name is (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine
PubChem CID139051573
Molecular FormulaC48H56B2F3N3O2
Molecular Weight785.61 g/mol
Exact Mass785.45
IUPAC Name(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)N(/C=C(\c2ccc(C(F)(F)F)cn2)N(B2OC(C)(C)C(C)(C)O2)c2c(C)cccc2C)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C48H56B2F3N3O2/c1-29-23-35(7)42(36(8)24-29)49(43-37(9)25-30(2)26-38(43)10)55(44-31(3)17-15-18-32(44)4)28-41(40-22-21-39(27-54-40)48(51,52)53)56(45-33(5)19-16-20-34(45)6)50-57-46(11,12)47(13,14)58-50/h15-28H,1-14H3/b41-28+
InChIKeyHWRUVNYHRMCTEJ-SISPBFPDSA-N
XLogP10.89
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.61
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine with MolForge

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Related Compounds

2-Pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 138982776
(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine
CID 139051582
CID 139137964
CID 139137964
[4-Methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide
CID 139167352
6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
8-[5-Fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398674
8-[4,5-Difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398676
8-[2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398677
8-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline
CID 162398679
8-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]quinoline
CID 162398683
8-[4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398686
8-[2,4-Difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398688

Frequently Asked Questions

What is the IUPAC name of (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine?
The IUPAC name of (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine (CID 139051573) is (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine.
What is the SMILES notation for (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine?
The canonical SMILES for (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N(/C=C(\c2ccc(C(F)(F)F)cn2)N(B2OC(C)(C)C(C)(C)O2)c2c(C)cccc2C)c2c(C)cccc2C)c(C)c1.
What is the InChIKey of (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine?
The InChIKey is HWRUVNYHRMCTEJ-SISPBFPDSA-N. The full InChI is InChI=1S/C48H56B2F3N3O2/c1-29-23-35(7)42(36(8)24-29)49(43-37(9)25-30(2)26-38(43)10)55(44-31(3)17-15-18-32(44)4)28-41(40-22-21-39(27-54-40)48(51,52)53)56(45-33(5)19-16-20-34(45)6)50-57-46(11,12)47(13,14)58-50/h15-28H,1-14H3/b41-28+.
What are the key properties of (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine?
(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine has a molecular weight of 785.61 g/mol, XLogP of 10.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine is sourced from PubChem (CID 139051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).