2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C41H39FN4OSi — CID 139695694

IUPAC2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C41H39FN4OSi/c1-48(2,3)26-25-47-30-45-28-37(40(44-45)31-19-22-36(42)23-20-31)32-21-24-38-39(27-32)46(29-43-38)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-24,27-29H,25-26,30H2,1-3H3
InChIKeyCSMLBWRKTYLBKD-UHFFFAOYSA-N
MW650.87 g/mol
LogP9.86
Rot. Bonds11

About 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 139695694) has the molecular formula C41H39FN4OSi and a molecular weight of 650.87 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID139695694
Molecular FormulaC41H39FN4OSi
Molecular Weight650.87 g/mol
Exact Mass650.29
IUPAC Name2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C41H39FN4OSi/c1-48(2,3)26-25-47-30-45-28-37(40(44-45)31-19-22-36(42)23-20-31)32-21-24-38-39(27-32)46(29-43-38)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-24,27-29H,25-26,30H2,1-3H3
InChIKeyCSMLBWRKTYLBKD-UHFFFAOYSA-N
XLogP9.86
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-fluorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 141393470
4-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,3-dicarbonitrile
CID 171811669
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole
CID 22032169
N-[6-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]acetamide
CID 153434319
4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde
CID 87471249
2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 69350340
2-[[3-(2-bromophenyl)-4-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 141369945
N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 67504903
5,6-dimethyl-1-tritylbenzimidazole
CID 68814064
4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031504
CID 173051764
CID 173051764
6-[3-(4-fluoro-3-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-3-carbonitrile
CID 153434198

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 139695694) is 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is CSMLBWRKTYLBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4OSi/c1-48(2,3)26-25-47-30-45-28-37(40(44-45)31-19-22-36(42)23-20-31)32-21-24-38-39(27-32)46(29-43-38)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-24,27-29H,25-26,30H2,1-3H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 650.87 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 139695694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).