4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane

C36H53BrN2O2P2S2Si2 — CID 167698892

IUPAC4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane
SMILESC.C.C#C[Si](C)(C)C.CP(C)(=O)c1cc(-c2ccc(Br)s2)ccc1N.C[Si](C)(C)C#Cc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)s1
InChIInChI=1S/C17H22NOPSSi.C12H13BrNOPS.C5H10Si.2CH4/c1-20(2,19)16-12-13(6-8-15(16)18)17-9-7-14(21-17)10-11-22(3,4)5;1-16(2,15)10-7-8(3-4-9(10)14)11-5-6-12(13)17-11;1-5-6(2,3)4;;/h6-9,12H,18H2,1-5H3;3-7H,14H2,1-2H3;1H,2-4H3;2*1H4
InChIKeyYBQBZNOCLYRVOV-UHFFFAOYSA-N
MW807.99 g/mol
LogP11.25
Rot. Bonds4

About 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane

4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane (PubChem CID 167698892) has the molecular formula C36H53BrN2O2P2S2Si2 and a molecular weight of 807.99 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane
PubChem CID167698892
Molecular FormulaC36H53BrN2O2P2S2Si2
Molecular Weight807.99 g/mol
Exact Mass806.17
IUPAC Name4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane
SMILESC.C.C#C[Si](C)(C)C.CP(C)(=O)c1cc(-c2ccc(Br)s2)ccc1N.C[Si](C)(C)C#Cc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)s1
InChIInChI=1S/C17H22NOPSSi.C12H13BrNOPS.C5H10Si.2CH4/c1-20(2,19)16-12-13(6-8-15(16)18)17-9-7-14(21-17)10-11-22(3,4)5;1-16(2,15)10-7-8(3-4-9(10)14)11-5-6-12(13)17-11;1-5-6(2,3)4;;/h6-9,12H,18H2,1-5H3;3-7H,14H2,1-2H3;1H,2-4H3;2*1H4
InChIKeyYBQBZNOCLYRVOV-UHFFFAOYSA-N
XLogP11.25
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.99
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane?
The IUPAC name of 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane (CID 167698892) is 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane is C.C.C#C[Si](C)(C)C.CP(C)(=O)c1cc(-c2ccc(Br)s2)ccc1N.C[Si](C)(C)C#Cc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane?
The InChIKey is YBQBZNOCLYRVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NOPSSi.C12H13BrNOPS.C5H10Si.2CH4/c1-20(2,19)16-12-13(6-8-15(16)18)17-9-7-14(21-17)10-11-22(3,4)5;1-16(2,15)10-7-8(3-4-9(10)14)11-5-6-12(13)17-11;1-5-6(2,3)4;;/h6-9,12H,18H2,1-5H3;3-7H,14H2,1-2H3;1H,2-4H3;2*1H4.
What are the key properties of 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane?
4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane has a molecular weight of 807.99 g/mol, XLogP of 11.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]aniline;ethynyl(trimethyl)silane;methane is sourced from PubChem (CID 167698892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).