2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane

C64H61B2F3O7S — CID 159713292

IUPAC2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.Cc1ccc(-c2ccc3c4ccc(C)cc4c4ccccc4c3c2)cc1.Cc1ccc2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c3ccccc3c2c1
InChIInChI=1S/C26H20.C20H13F3O3S.C18H28B2O4/c1-17-7-10-19(11-8-17)20-12-14-24-23-13-9-18(2)15-25(23)21-5-3-4-6-22(21)26(24)16-20;1-12-6-8-16-17-9-7-13(26-27(24,25)20(21,22)23)11-19(17)15-5-3-2-4-14(15)18(16)10-12;1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h3-16H,1-2H3;2-11H,1H3;9-12H,1-8H3
InChIKeyMZCOTYCGMNANLG-UHFFFAOYSA-N
MW1052.87 g/mol
LogP15.40
Rot. Bonds5

About 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane

2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 159713292) has the molecular formula C64H61B2F3O7S and a molecular weight of 1052.87 g/mol. Its IUPAC name is 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID159713292
Molecular FormulaC64H61B2F3O7S
Molecular Weight1052.87 g/mol
Exact Mass1052.43
IUPAC Name2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.Cc1ccc(-c2ccc3c4ccc(C)cc4c4ccccc4c3c2)cc1.Cc1ccc2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c3ccccc3c2c1
InChIInChI=1S/C26H20.C20H13F3O3S.C18H28B2O4/c1-17-7-10-19(11-8-17)20-12-14-24-23-13-9-18(2)15-25(23)21-5-3-4-6-22(21)26(24)16-20;1-12-6-8-16-17-9-7-13(26-27(24,25)20(21,22)23)11-19(17)15-5-3-2-4-14(15)18(16)10-12;1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h3-16H,1-2H3;2-11H,1H3;9-12H,1-8H3
InChIKeyMZCOTYCGMNANLG-UHFFFAOYSA-N
XLogP15.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.87
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (CID 159713292) is 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.Cc1ccc(-c2ccc3c4ccc(C)cc4c4ccccc4c3c2)cc1.Cc1ccc2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c3ccccc3c2c1.
What is the InChIKey of 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is MZCOTYCGMNANLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20.C20H13F3O3S.C18H28B2O4/c1-17-7-10-19(11-8-17)20-12-14-24-23-13-9-18(2)15-25(23)21-5-3-4-6-22(21)26(24)16-20;1-12-6-8-16-17-9-7-13(26-27(24,25)20(21,22)23)11-19(17)15-5-3-2-4-14(15)18(16)10-12;1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h3-16H,1-2H3;2-11H,1H3;9-12H,1-8H3.
What are the key properties of 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 1052.87 g/mol, XLogP of 15.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4-methylphenyl)triphenylene;(7-methyltriphenylen-2-yl) trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159713292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).