5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde

C31H43N5O4Si2 — CID 76696799

IUPAC5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde
SMILESCOc1ccc2nc(-c3nn(COCC[Si](C)(C)C)cc3C=Cc3cncc(C=O)c3)n(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C31H43N5O4Si2/c1-38-27-10-11-28-29(17-27)36(23-40-13-15-42(5,6)7)31(33-28)30-26(9-8-24-16-25(21-37)19-32-18-24)20-35(34-30)22-39-12-14-41(2,3)4/h8-11,16-21H,12-15,22-23H2,1-7H3
InChIKeyIVSBBXDTDBSLFN-UHFFFAOYSA-N
MW605.89 g/mol
LogP6.91
Rot. Bonds15

About 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde

5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde (PubChem CID 76696799) has the molecular formula C31H43N5O4Si2 and a molecular weight of 605.89 g/mol. Its IUPAC name is 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde
PubChem CID76696799
Molecular FormulaC31H43N5O4Si2
Molecular Weight605.89 g/mol
Exact Mass605.29
IUPAC Name5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde
SMILESCOc1ccc2nc(-c3nn(COCC[Si](C)(C)C)cc3C=Cc3cncc(C=O)c3)n(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C31H43N5O4Si2/c1-38-27-10-11-28-29(17-27)36(23-40-13-15-42(5,6)7)31(33-28)30-26(9-8-24-16-25(21-37)19-32-18-24)20-35(34-30)22-39-12-14-41(2,3)4/h8-11,16-21H,12-15,22-23H2,1-7H3
InChIKeyIVSBBXDTDBSLFN-UHFFFAOYSA-N
XLogP6.91
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.89
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde (CID 76696799) is 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde is COc1ccc2nc(-c3nn(COCC[Si](C)(C)C)cc3C=Cc3cncc(C=O)c3)n(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde?
The InChIKey is IVSBBXDTDBSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4Si2/c1-38-27-10-11-28-29(17-27)36(23-40-13-15-42(5,6)7)31(33-28)30-26(9-8-24-16-25(21-37)19-32-18-24)20-35(34-30)22-39-12-14-41(2,3)4/h8-11,16-21H,12-15,22-23H2,1-7H3.
What are the key properties of 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde?
5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde has a molecular weight of 605.89 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[6-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethenyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 76696799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).