2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate

C48H61Br4F3O3SSi2 — CID 161182608

IUPAC2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESCc1c(Br)cc2c(C)c(OS(=O)(=O)C(F)(F)F)c(Br)cc2c1C.Cc1c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)cc2c(C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)cc12
InChIInChI=1S/C34H50Br2Si2.C14H11Br2F3O3S/c1-21(2)37(22(3)4,23(5)6)17-15-29-27(13)31-20-34(36)30(28(14)32(31)19-33(29)35)16-18-38(24(7)8,25(9)10)26(11)12;1-6-7(2)11(15)4-10-8(3)13(12(16)5-9(6)10)22-23(20,21)14(17,18)19/h19-26H,1-14H3;4-5H,1-3H3
InChIKeyUSQZBMWEDFYMCQ-UHFFFAOYSA-N
MW1150.86 g/mol
LogP17.64
Rot. Bonds8

About 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate

2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 161182608) has the molecular formula C48H61Br4F3O3SSi2 and a molecular weight of 1150.86 g/mol. Its IUPAC name is 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID161182608
Molecular FormulaC48H61Br4F3O3SSi2
Molecular Weight1150.86 g/mol
Exact Mass1146.06
IUPAC Name2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESCc1c(Br)cc2c(C)c(OS(=O)(=O)C(F)(F)F)c(Br)cc2c1C.Cc1c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)cc2c(C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)cc12
InChIInChI=1S/C34H50Br2Si2.C14H11Br2F3O3S/c1-21(2)37(22(3)4,23(5)6)17-15-29-27(13)31-20-34(36)30(28(14)32(31)19-33(29)35)16-18-38(24(7)8,25(9)10)26(11)12;1-6-7(2)11(15)4-10-8(3)13(12(16)5-9(6)10)22-23(20,21)14(17,18)19/h19-26H,1-14H3;4-5H,1-3H3
InChIKeyUSQZBMWEDFYMCQ-UHFFFAOYSA-N
XLogP17.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.86
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate (CID 161182608) is 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate is Cc1c(Br)cc2c(C)c(OS(=O)(=O)C(F)(F)F)c(Br)cc2c1C.Cc1c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)cc2c(C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)cc12.
What is the InChIKey of 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is USQZBMWEDFYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50Br2Si2.C14H11Br2F3O3S/c1-21(2)37(22(3)4,23(5)6)17-15-29-27(13)31-20-34(36)30(28(14)32(31)19-33(29)35)16-18-38(24(7)8,25(9)10)26(11)12;1-6-7(2)11(15)4-10-8(3)13(12(16)5-9(6)10)22-23(20,21)14(17,18)19/h19-26H,1-14H3;4-5H,1-3H3.
What are the key properties of 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate?
2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 1150.86 g/mol, XLogP of 17.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dibromo-1,5-dimethyl-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane;(3,7-dibromo-1,5,6-trimethylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 161182608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).