tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane

C48H71F7O2Si3 — CID 11999989

IUPACtert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane
SMILESC/C=C(\C)[C@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C(C)/C=C(\C)CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C48H71F7O2Si3/c1-16-39(8)44(57-59(35(2)3,36(4)5)33-31-46(49,50)47(51,52)48(53,54)55)40(9)43(30-29-38(7)34-37(6)24-23-32-58(13,14)15)56-60(45(10,11)12,41-25-19-17-20-26-41)42-27-21-18-22-28-42/h16-22,25-29,34-36,40,43-44H,24,30-31,33H2,1-15H3/b37-34+,38-29+,39-16+/t40-,43-,44-/m0/s1
InChIKeyRERKSUBRMZWNRM-QCRQTIHCSA-N
MW897.34 g/mol
LogP14.46
Rot. Bonds19

About tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane

tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane (PubChem CID 11999989) has the molecular formula C48H71F7O2Si3 and a molecular weight of 897.34 g/mol. Its IUPAC name is tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane
PubChem CID11999989
Molecular FormulaC48H71F7O2Si3
Molecular Weight897.34 g/mol
Exact Mass896.47
IUPAC Nametert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane
SMILESC/C=C(\C)[C@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C(C)/C=C(\C)CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C48H71F7O2Si3/c1-16-39(8)44(57-59(35(2)3,36(4)5)33-31-46(49,50)47(51,52)48(53,54)55)40(9)43(30-29-38(7)34-37(6)24-23-32-58(13,14)15)56-60(45(10,11)12,41-25-19-17-20-26-41)42-27-21-18-22-28-42/h16-22,25-29,34-36,40,43-44H,24,30-31,33H2,1-15H3/b37-34+,38-29+,39-16+/t40-,43-,44-/m0/s1
InChIKeyRERKSUBRMZWNRM-QCRQTIHCSA-N
XLogP14.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.34
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one
CID 101423014
(Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol
CID 11398826
6-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-en-1-ol
CID 70299743
tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane
CID 15321592
(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid
CID 54592128
[(4R,6S)-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]oct-7-en-1-ynyl]-trimethylsilane
CID 139649655
tert-butyl-[(2Z,7Z)-nona-2,7-dien-5-yl]oxy-diphenylsilane
CID 58139640
tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate
CID 54754730
(E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-en-1-ol
CID 134941259
(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol
CID 11700917
tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane
CID 58139537
(3S)-3-[tert-butyl(diphenyl)silyl]oxypentane-1,4-diol
CID 15409689

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane (CID 11999989) is tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane is C/C=C(\C)[C@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C(C)/C=C(\C)CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane?
The InChIKey is RERKSUBRMZWNRM-QCRQTIHCSA-N. The full InChI is InChI=1S/C48H71F7O2Si3/c1-16-39(8)44(57-59(35(2)3,36(4)5)33-31-46(49,50)47(51,52)48(53,54)55)40(9)43(30-29-38(7)34-37(6)24-23-32-58(13,14)15)56-60(45(10,11)12,41-25-19-17-20-26-41)42-27-21-18-22-28-42/h16-22,25-29,34-36,40,43-44H,24,30-31,33H2,1-15H3/b37-34+,38-29+,39-16+/t40-,43-,44-/m0/s1.
What are the key properties of tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane?
tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane has a molecular weight of 897.34 g/mol, XLogP of 14.46, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane is sourced from PubChem (CID 11999989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).