[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane

C67H76O6SSi — CID 159757296

IUPAC[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc(-c2ccc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.COc1ccc(-c2ccc3cc(O[Si](C)(C)C(C)(C)C)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H34O4S.C33H42O2Si/c1-22-3-10-31(11-4-22)39(35,36)38-30-9-7-27-16-26(5-6-28(27)17-30)29-8-12-33(37-2)32(18-29)34-19-23-13-24(20-34)15-25(14-23)21-34;1-32(2,3)36(5,6)35-29-11-9-26-16-25(7-8-27(26)17-29)28-10-12-31(34-4)30(18-28)33-19-22-13-23(20-33)15-24(14-22)21-33/h3-12,16-18,23-25H,13-15,19-21H2,1-2H3;7-12,16-18,22-24H,13-15,19-21H2,1-6H3
InChIKeyNEKVUJYUKDRIGX-UHFFFAOYSA-N
MW1037.49 g/mol
LogP17.43
Rot. Bonds11

About [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane

[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 159757296) has the molecular formula C67H76O6SSi and a molecular weight of 1037.49 g/mol. Its IUPAC name is [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID159757296
Molecular FormulaC67H76O6SSi
Molecular Weight1037.49 g/mol
Exact Mass1036.51
IUPAC Name[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc(-c2ccc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.COc1ccc(-c2ccc3cc(O[Si](C)(C)C(C)(C)C)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H34O4S.C33H42O2Si/c1-22-3-10-31(11-4-22)39(35,36)38-30-9-7-27-16-26(5-6-28(27)17-30)29-8-12-33(37-2)32(18-29)34-19-23-13-24(20-34)15-25(14-23)21-34;1-32(2,3)36(5,6)35-29-11-9-26-16-25(7-8-27(26)17-29)28-10-12-31(34-4)30(18-28)33-19-22-13-23(20-33)15-24(14-22)21-33/h3-12,16-18,23-25H,13-15,19-21H2,1-2H3;7-12,16-18,22-24H,13-15,19-21H2,1-6H3
InChIKeyNEKVUJYUKDRIGX-UHFFFAOYSA-N
XLogP17.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.49
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 159757296) is [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane is COc1ccc(-c2ccc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.COc1ccc(-c2ccc3cc(O[Si](C)(C)C(C)(C)C)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NEKVUJYUKDRIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4S.C33H42O2Si/c1-22-3-10-31(11-4-22)39(35,36)38-30-9-7-27-16-26(5-6-28(27)17-30)29-8-12-33(37-2)32(18-29)34-19-23-13-24(20-34)15-25(14-23)21-34;1-32(2,3)36(5,6)35-29-11-9-26-16-25(7-8-27(26)17-29)28-10-12-31(34-4)30(18-28)33-19-22-13-23(20-33)15-24(14-22)21-33/h3-12,16-18,23-25H,13-15,19-21H2,1-2H3;7-12,16-18,22-24H,13-15,19-21H2,1-6H3.
What are the key properties of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane?
[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 1037.49 g/mol, XLogP of 17.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] 4-methylbenzenesulfonate;[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 159757296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).