1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one

C52H74Cl2N4O4Si2 — CID 165086081

IUPAC1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2cc(CC(=O)CC3C4CC5CC(C4)CC3C5)ccc21.C[Si](C)(C)CCOCn1c(Cl)nc2ccc(CC(=O)CC3C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/2C26H37ClN2O2Si/c1-32(2,3)7-6-31-16-29-25-5-4-17(14-24(25)28-26(29)27)13-22(30)15-23-20-9-18-8-19(11-20)12-21(23)10-18;1-32(2,3)7-6-31-16-29-25-14-17(4-5-24(25)28-26(29)27)13-22(30)15-23-20-9-18-8-19(11-20)12-21(23)10-18/h2*4-5,14,18-21,23H,6-13,15-16H2,1-3H3
InChIKeyVXUBWVRDBKJRAF-UHFFFAOYSA-N
MW946.27 g/mol
LogP13.15
Rot. Bonds18

About 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one

1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one (PubChem CID 165086081) has the molecular formula C52H74Cl2N4O4Si2 and a molecular weight of 946.27 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one
PubChem CID165086081
Molecular FormulaC52H74Cl2N4O4Si2
Molecular Weight946.27 g/mol
Exact Mass944.46
IUPAC Name1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2cc(CC(=O)CC3C4CC5CC(C4)CC3C5)ccc21.C[Si](C)(C)CCOCn1c(Cl)nc2ccc(CC(=O)CC3C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/2C26H37ClN2O2Si/c1-32(2,3)7-6-31-16-29-25-5-4-17(14-24(25)28-26(29)27)13-22(30)15-23-20-9-18-8-19(11-20)12-21(23)10-18;1-32(2,3)7-6-31-16-29-25-14-17(4-5-24(25)28-26(29)27)13-22(30)15-23-20-9-18-8-19(11-20)12-21(23)10-18/h2*4-5,14,18-21,23H,6-13,15-16H2,1-3H3
InChIKeyVXUBWVRDBKJRAF-UHFFFAOYSA-N
XLogP13.15
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.27
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one?
The IUPAC name of 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one (CID 165086081) is 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one.
What is the SMILES notation for 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one?
The canonical SMILES for 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one is C[Si](C)(C)CCOCn1c(Cl)nc2cc(CC(=O)CC3C4CC5CC(C4)CC3C5)ccc21.C[Si](C)(C)CCOCn1c(Cl)nc2ccc(CC(=O)CC3C4CC5CC(C4)CC3C5)cc21.
What is the InChIKey of 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one?
The InChIKey is VXUBWVRDBKJRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H37ClN2O2Si/c1-32(2,3)7-6-31-16-29-25-5-4-17(14-24(25)28-26(29)27)13-22(30)15-23-20-9-18-8-19(11-20)12-21(23)10-18;1-32(2,3)7-6-31-16-29-25-14-17(4-5-24(25)28-26(29)27)13-22(30)15-23-20-9-18-8-19(11-20)12-21(23)10-18/h2*4-5,14,18-21,23H,6-13,15-16H2,1-3H3.
What are the key properties of 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one?
1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one has a molecular weight of 946.27 g/mol, XLogP of 13.15, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one;1-(2-adamantyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]propan-2-one is sourced from PubChem (CID 165086081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).