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

C106H89B2F3O7S — CID 160828335

IUPAC2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4ccccc4c3c2)OC1(C)C.Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c4ccccc4c3c2)cc1-c1cccc(-c2ccccc2)c1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C56H40.C30H34B2O4.C20H15F3O3S/c1-37-23-25-43(33-53(37)47-19-11-17-41(31-47)39-13-5-3-6-14-39)45-27-29-51-52-30-28-46(36-56(52)50-22-10-9-21-49(50)55(51)35-45)44-26-24-38(2)54(34-44)48-20-12-18-42(32-48)40-15-7-4-8-16-40;1-27(2)28(3,4)34-31(33-27)19-13-15-23-24-16-14-20(32-35-29(5,6)30(7,8)36-32)18-26(24)22-12-10-9-11-21(22)25(23)17-19;1-14-10-11-18(26-27(24,25)20(21,22)23)13-19(14)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h3-36H,1-2H3;9-18H,1-8H3;2-13H,1H3
InChIKeySGLYYBCANYDHKB-UHFFFAOYSA-N
MW1585.56 g/mol
LogP27.07
Rot. Bonds12

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

2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane (PubChem CID 160828335) has the molecular formula C106H89B2F3O7S and a molecular weight of 1585.56 g/mol. Its IUPAC name is 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
PubChem CID160828335
Molecular FormulaC106H89B2F3O7S
Molecular Weight1585.56 g/mol
Exact Mass1584.65
IUPAC Name2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4ccccc4c3c2)OC1(C)C.Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c4ccccc4c3c2)cc1-c1cccc(-c2ccccc2)c1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C56H40.C30H34B2O4.C20H15F3O3S/c1-37-23-25-43(33-53(37)47-19-11-17-41(31-47)39-13-5-3-6-14-39)45-27-29-51-52-30-28-46(36-56(52)50-22-10-9-21-49(50)55(51)35-45)44-26-24-38(2)54(34-44)48-20-12-18-42(32-48)40-15-7-4-8-16-40;1-27(2)28(3,4)34-31(33-27)19-13-15-23-24-16-14-20(32-35-29(5,6)30(7,8)36-32)18-26(24)22-12-10-9-11-21(22)25(23)17-19;1-14-10-11-18(26-27(24,25)20(21,22)23)13-19(14)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h3-36H,1-2H3;9-18H,1-8H3;2-13H,1H3
InChIKeySGLYYBCANYDHKB-UHFFFAOYSA-N
XLogP27.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001585.56
LogP ≤ 527.07
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'}

Analyze 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane (CID 160828335) is 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4ccccc4c3c2)OC1(C)C.Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c4ccccc4c3c2)cc1-c1cccc(-c2ccccc2)c1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is SGLYYBCANYDHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40.C30H34B2O4.C20H15F3O3S/c1-37-23-25-43(33-53(37)47-19-11-17-41(31-47)39-13-5-3-6-14-39)45-27-29-51-52-30-28-46(36-56(52)50-22-10-9-21-49(50)55(51)35-45)44-26-24-38(2)54(34-44)48-20-12-18-42(32-48)40-15-7-4-8-16-40;1-27(2)28(3,4)34-31(33-27)19-13-15-23-24-16-14-20(32-35-29(5,6)30(7,8)36-32)18-26(24)22-12-10-9-11-21(22)25(23)17-19;1-14-10-11-18(26-27(24,25)20(21,22)23)13-19(14)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h3-36H,1-2H3;9-18H,1-8H3;2-13H,1H3.
What are the key properties of 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1585.56 g/mol, XLogP of 27.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;[4-methyl-3-(3-phenylphenyl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 160828335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).