1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C49H43BF6O8S2 — CID 123857487

IUPAC1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCB(O)O.Cc1c(OS(=O)(=O)C(F)(F)F)cc2ccccc2c1-c1c(C)c(OS(=O)(=O)C(F)(F)F)cc2ccccc12.Cc1cc2ccccc2c(-c2c(C)c(C)cc3ccccc23)c1C
InChIInChI=1S/C24H16F6O6S2.C24H22.CH5BO2/c1-13-19(35-37(31,32)23(25,26)27)11-15-7-3-5-9-17(15)21(13)22-14(2)20(36-38(33,34)24(28,29)30)12-16-8-4-6-10-18(16)22;1-15-13-19-9-5-7-11-21(19)23(17(15)3)24-18(4)16(2)14-20-10-6-8-12-22(20)24;1-2(3)4/h3-12H,1-2H3;5-14H,1-4H3;3-4H,1H3
InChIKeyNHJGTISVNSRIII-UHFFFAOYSA-N
MW948.81 g/mol
LogP12.72
Rot. Bonds6

About 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 123857487) has the molecular formula C49H43BF6O8S2 and a molecular weight of 948.81 g/mol. Its IUPAC name is 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID123857487
Molecular FormulaC49H43BF6O8S2
Molecular Weight948.81 g/mol
Exact Mass948.24
IUPAC Name1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCB(O)O.Cc1c(OS(=O)(=O)C(F)(F)F)cc2ccccc2c1-c1c(C)c(OS(=O)(=O)C(F)(F)F)cc2ccccc12.Cc1cc2ccccc2c(-c2c(C)c(C)cc3ccccc23)c1C
InChIInChI=1S/C24H16F6O6S2.C24H22.CH5BO2/c1-13-19(35-37(31,32)23(25,26)27)11-15-7-3-5-9-17(15)21(13)22-14(2)20(36-38(33,34)24(28,29)30)12-16-8-4-6-10-18(16)22;1-15-13-19-9-5-7-11-21(19)23(17(15)3)24-18(4)16(2)14-20-10-6-8-12-22(20)24;1-2(3)4/h3-12H,1-2H3;5-14H,1-4H3;3-4H,1H3
InChIKeyNHJGTISVNSRIII-UHFFFAOYSA-N
XLogP12.72
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.81
LogP ≤ 512.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975
[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate
CID 175980704
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 123857487) is 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is CB(O)O.Cc1c(OS(=O)(=O)C(F)(F)F)cc2ccccc2c1-c1c(C)c(OS(=O)(=O)C(F)(F)F)cc2ccccc12.Cc1cc2ccccc2c(-c2c(C)c(C)cc3ccccc23)c1C.
What is the InChIKey of 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is NHJGTISVNSRIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O6S2.C24H22.CH5BO2/c1-13-19(35-37(31,32)23(25,26)27)11-15-7-3-5-9-17(15)21(13)22-14(2)20(36-38(33,34)24(28,29)30)12-16-8-4-6-10-18(16)22;1-15-13-19-9-5-7-11-21(19)23(17(15)3)24-18(4)16(2)14-20-10-6-8-12-22(20)24;1-2(3)4/h3-12H,1-2H3;5-14H,1-4H3;3-4H,1H3.
What are the key properties of 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 948.81 g/mol, XLogP of 12.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 123857487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).