(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

C63H40BF9O11S3 — CID 157486361

IUPAC(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc12)C(F)(F)F.O=S(=O)(Oc1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12)C(F)(F)F.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C31H19F3O3S.C20H15BO2.C12H6F6O6S2/c32-31(33,34)38(35,36)37-28-19-9-16-21-22(28)17-8-18-23(21)30-26-14-6-4-12-24(26)29(20-10-2-1-3-11-20)25-13-5-7-15-27(25)30;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;13-11(14,15)25(19,20)23-9-5-1-3-7-8(9)4-2-6-10(7)24-26(21,22)12(16,17)18/h1-19H;1-13,22-23H;1-6H
InChIKeyBWTHZTKDWBWVAF-UHFFFAOYSA-N
MW1251.00 g/mol
LogP15.35
Rot. Bonds10

About (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 157486361) has the molecular formula C63H40BF9O11S3 and a molecular weight of 1251.00 g/mol. Its IUPAC name is (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID157486361
Molecular FormulaC63H40BF9O11S3
Molecular Weight1251.00 g/mol
Exact Mass1250.17
IUPAC Name(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc12)C(F)(F)F.O=S(=O)(Oc1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12)C(F)(F)F.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C31H19F3O3S.C20H15BO2.C12H6F6O6S2/c32-31(33,34)38(35,36)37-28-19-9-16-21-22(28)17-8-18-23(21)30-26-14-6-4-12-24(26)29(20-10-2-1-3-11-20)25-13-5-7-15-27(25)30;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;13-11(14,15)25(19,20)23-9-5-1-3-7-8(9)4-2-6-10(7)24-26(21,22)12(16,17)18/h1-19H;1-13,22-23H;1-6H
InChIKeyBWTHZTKDWBWVAF-UHFFFAOYSA-N
XLogP15.35
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.00
LogP ≤ 515.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-dibenzofuran-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(10-phenylanthracen-9-yl)boronic acid;1-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 160777718
methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane
CID 159770874
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
(10-naphthalen-1-ylanthracen-9-yl)boronic acid
CID 23088558
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
1-bromo-5-(4-bromophenyl)naphthalene;(4-bromophenyl)boronic acid;1,5-dibromonaphthalene;(10-phenylanthracen-9-yl)boronic acid;9-phenyl-10-[4-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]phenyl]anthracene
CID 157421557
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate
CID 58050236
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709

Frequently Asked Questions

What is the IUPAC name of (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (CID 157486361) is (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc12)C(F)(F)F.O=S(=O)(Oc1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12)C(F)(F)F.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is BWTHZTKDWBWVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F3O3S.C20H15BO2.C12H6F6O6S2/c32-31(33,34)38(35,36)37-28-19-9-16-21-22(28)17-8-18-23(21)30-26-14-6-4-12-24(26)29(20-10-2-1-3-11-20)25-13-5-7-15-27(25)30;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;13-11(14,15)25(19,20)23-9-5-1-3-7-8(9)4-2-6-10(7)24-26(21,22)12(16,17)18/h1-19H;1-13,22-23H;1-6H.
What are the key properties of (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 1251.00 g/mol, XLogP of 15.35, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 157486361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).