tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)

C69H80Cl2FNO3P2PdSi2 — CID 173158927

IUPACtert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)
SMILESC=Cc1cc(O[Si](C)(C)C(C)(C)C)cc2nc(-c3ccc(O[Si](C)(C)C(C)(C)C)c(F)c3)oc12.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cl[Pd]Cl
InChIInChI=1S/C27H38FNO3Si2.2C21H21P.2ClH.Pd/c1-12-18-15-20(31-33(8,9)26(2,3)4)17-22-24(18)30-25(29-22)19-13-14-23(21(28)16-19)32-34(10,11)27(5,6)7;2*1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;;;/h12-17H,1H2,2-11H3;2*4-15H,1-3H3;2*1H;/q;;;;;+2/p-2
InChIKeyJVQBRKPDXYDAGI-UHFFFAOYSA-L
MW1285.85 g/mol
LogP19.16
Rot. Bonds12

About tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)

tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane) (PubChem CID 173158927) has the molecular formula C69H80Cl2FNO3P2PdSi2 and a molecular weight of 1285.85 g/mol. Its IUPAC name is tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane).

Molecular Properties

Compound Nametert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)
PubChem CID173158927
Molecular FormulaC69H80Cl2FNO3P2PdSi2
Molecular Weight1285.85 g/mol
Exact Mass1283.35
IUPAC Nametert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)
SMILESC=Cc1cc(O[Si](C)(C)C(C)(C)C)cc2nc(-c3ccc(O[Si](C)(C)C(C)(C)C)c(F)c3)oc12.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cl[Pd]Cl
InChIInChI=1S/C27H38FNO3Si2.2C21H21P.2ClH.Pd/c1-12-18-15-20(31-33(8,9)26(2,3)4)17-22-24(18)30-25(29-22)19-13-14-23(21(28)16-19)32-34(10,11)27(5,6)7;2*1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;;;/h12-17H,1H2,2-11H3;2*4-15H,1-3H3;2*1H;/q;;;;;+2/p-2
InChIKeyJVQBRKPDXYDAGI-UHFFFAOYSA-L
XLogP19.16
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.85
LogP ≤ 519.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)?
The IUPAC name of tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane) (CID 173158927) is tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane).
What is the SMILES notation for tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)?
The canonical SMILES for tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane) is C=Cc1cc(O[Si](C)(C)C(C)(C)C)cc2nc(-c3ccc(O[Si](C)(C)C(C)(C)C)c(F)c3)oc12.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cl[Pd]Cl.
What is the InChIKey of tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)?
The InChIKey is JVQBRKPDXYDAGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38FNO3Si2.2C21H21P.2ClH.Pd/c1-12-18-15-20(31-33(8,9)26(2,3)4)17-22-24(18)30-25(29-22)19-13-14-23(21(28)16-19)32-34(10,11)27(5,6)7;2*1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;;;/h12-17H,1H2,2-11H3;2*4-15H,1-3H3;2*1H;/q;;;;;+2/p-2.
What are the key properties of tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)?
tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane) has a molecular weight of 1285.85 g/mol, XLogP of 19.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane) is sourced from PubChem (CID 173158927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).