[8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate

C36H36BF3O3STe — CID 46864184

IUPAC[8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cccc3cccc([Te+](C)c4ccccc4)c23)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H36BTe.CHF3O3S/c1-23-19-25(3)34(26(4)20-23)36(35-27(5)21-24(2)22-28(35)6)31-17-11-13-29-14-12-18-32(33(29)31)37(7)30-15-9-8-10-16-30;2-1(3,4)8(5,6)7/h8-22H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeySTCUFUAPPSYMFT-UHFFFAOYSA-M
MW744.15 g/mol
LogP5.50
Rot. Bonds5

About [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate

[8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate (PubChem CID 46864184) has the molecular formula C36H36BF3O3STe and a molecular weight of 744.15 g/mol. Its IUPAC name is [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate
PubChem CID46864184
Molecular FormulaC36H36BF3O3STe
Molecular Weight744.15 g/mol
Exact Mass746.15
IUPAC Name[8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cccc3cccc([Te+](C)c4ccccc4)c23)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H36BTe.CHF3O3S/c1-23-19-25(3)34(26(4)20-23)36(35-27(5)21-24(2)22-28(35)6)31-17-11-13-29-14-12-18-32(33(29)31)37(7)30-15-9-8-10-16-30;2-1(3,4)8(5,6)7/h8-22H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeySTCUFUAPPSYMFT-UHFFFAOYSA-M
XLogP5.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.15
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate?
The IUPAC name of [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate (CID 46864184) is [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate.
What is the SMILES notation for [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate?
The canonical SMILES for [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cccc3cccc([Te+](C)c4ccccc4)c23)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate?
The InChIKey is STCUFUAPPSYMFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H36BTe.CHF3O3S/c1-23-19-25(3)34(26(4)20-23)36(35-27(5)21-24(2)22-28(35)6)31-17-11-13-29-14-12-18-32(33(29)31)37(7)30-15-9-8-10-16-30;2-1(3,4)8(5,6)7/h8-22H,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate?
[8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate has a molecular weight of 744.15 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-methyl-phenyltellanium;trifluoromethanesulfonate is sourced from PubChem (CID 46864184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).