2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid

C74H52BF3O8S2 — CID 159757628

IUPAC2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid
SMILESCS(=O)(=O)Oc1ccc2c3ccccc3c3ccc(OS(=O)(=O)C(F)(F)F)cc3c2c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc4c5ccccc5c5ccc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C42H28.C20H13F3O6S2.C12H11BO2/c1-3-11-29(12-4-1)31-15-9-17-33(25-31)35-21-23-39-37-19-7-8-20-38(37)40-24-22-36(28-42(40)41(39)27-35)34-18-10-16-32(26-34)30-13-5-2-6-14-30;1-30(24,25)28-12-6-8-16-14-4-2-3-5-15(14)17-9-7-13(11-19(17)18(16)10-12)29-31(26,27)20(21,22)23;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-28H;2-11H,1H3;1-9,14-15H
InChIKeyNELWADUKELJJTA-UHFFFAOYSA-N
MW1201.16 g/mol
LogP17.56
Rot. Bonds10

About 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid

2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid (PubChem CID 159757628) has the molecular formula C74H52BF3O8S2 and a molecular weight of 1201.16 g/mol. Its IUPAC name is 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid.

Molecular Properties

Compound Name2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid
PubChem CID159757628
Molecular FormulaC74H52BF3O8S2
Molecular Weight1201.16 g/mol
Exact Mass1200.31
IUPAC Name2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid
SMILESCS(=O)(=O)Oc1ccc2c3ccccc3c3ccc(OS(=O)(=O)C(F)(F)F)cc3c2c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc4c5ccccc5c5ccc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C42H28.C20H13F3O6S2.C12H11BO2/c1-3-11-29(12-4-1)31-15-9-17-33(25-31)35-21-23-39-37-19-7-8-20-38(37)40-24-22-36(28-42(40)41(39)27-35)34-18-10-16-32(26-34)30-13-5-2-6-14-30;1-30(24,25)28-12-6-8-16-14-4-2-3-5-15(14)17-9-7-13(11-19(17)18(16)10-12)29-31(26,27)20(21,22)23;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-28H;2-11H,1H3;1-9,14-15H
InChIKeyNELWADUKELJJTA-UHFFFAOYSA-N
XLogP17.56
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.16
LogP ≤ 517.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid?
The IUPAC name of 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid (CID 159757628) is 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid.
What is the SMILES notation for 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid?
The canonical SMILES for 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid is CS(=O)(=O)Oc1ccc2c3ccccc3c3ccc(OS(=O)(=O)C(F)(F)F)cc3c2c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc4c5ccccc5c5ccc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1.
What is the InChIKey of 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid?
The InChIKey is NELWADUKELJJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28.C20H13F3O6S2.C12H11BO2/c1-3-11-29(12-4-1)31-15-9-17-33(25-31)35-21-23-39-37-19-7-8-20-38(37)40-24-22-36(28-42(40)41(39)27-35)34-18-10-16-32(26-34)30-13-5-2-6-14-30;1-30(24,25)28-12-6-8-16-14-4-2-3-5-15(14)17-9-7-13(11-19(17)18(16)10-12)29-31(26,27)20(21,22)23;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-28H;2-11H,1H3;1-9,14-15H.
What are the key properties of 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid?
2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid has a molecular weight of 1201.16 g/mol, XLogP of 17.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid is sourced from PubChem (CID 159757628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).