2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile

C47H45N9Si — CID 146791288

IUPAC2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-n2cccn2)ccc1CCC[Si](CCCCc1ccc(-n2cccn2)cc1C#N)(CCCCc1ccc(-n2cccn2)cc1C#N)c1ccccc1
InChIInChI=1S/C47H45N9Si/c1-50-47-35-45(56-29-12-26-53-56)23-20-40(47)15-9-32-57(46-16-3-2-4-17-46,30-7-5-13-38-18-21-43(33-41(38)36-48)54-27-10-24-51-54)31-8-6-14-39-19-22-44(34-42(39)37-49)55-28-11-25-52-55/h2-4,10-12,16-29,33-35H,5-9,13-15,30-32H2
InChIKeyIYAYZVHDDDRYGF-UHFFFAOYSA-N
MW764.03 g/mol
LogP9.87
Rot. Bonds18

About 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile

2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile (PubChem CID 146791288) has the molecular formula C47H45N9Si and a molecular weight of 764.03 g/mol. Its IUPAC name is 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile
PubChem CID146791288
Molecular FormulaC47H45N9Si
Molecular Weight764.03 g/mol
Exact Mass763.36
IUPAC Name2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-n2cccn2)ccc1CCC[Si](CCCCc1ccc(-n2cccn2)cc1C#N)(CCCCc1ccc(-n2cccn2)cc1C#N)c1ccccc1
InChIInChI=1S/C47H45N9Si/c1-50-47-35-45(56-29-12-26-53-56)23-20-40(47)15-9-32-57(46-16-3-2-4-17-46,30-7-5-13-38-18-21-43(33-41(38)36-48)54-27-10-24-51-54)31-8-6-14-39-19-22-44(34-42(39)37-49)55-28-11-25-52-55/h2-4,10-12,16-29,33-35H,5-9,13-15,30-32H2
InChIKeyIYAYZVHDDDRYGF-UHFFFAOYSA-N
XLogP9.87
TPSA105.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.03
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile?
The IUPAC name of 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile (CID 146791288) is 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile?
The canonical SMILES for 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile is [C-]#[N+]c1cc(-n2cccn2)ccc1CCC[Si](CCCCc1ccc(-n2cccn2)cc1C#N)(CCCCc1ccc(-n2cccn2)cc1C#N)c1ccccc1.
What is the InChIKey of 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile?
The InChIKey is IYAYZVHDDDRYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N9Si/c1-50-47-35-45(56-29-12-26-53-56)23-20-40(47)15-9-32-57(46-16-3-2-4-17-46,30-7-5-13-38-18-21-43(33-41(38)36-48)54-27-10-24-51-54)31-8-6-14-39-19-22-44(34-42(39)37-49)55-28-11-25-52-55/h2-4,10-12,16-29,33-35H,5-9,13-15,30-32H2.
What are the key properties of 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile?
2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile has a molecular weight of 764.03 g/mol, XLogP of 9.87, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-cyano-4-pyrazol-1-ylphenyl)butyl-[3-(2-isocyano-4-pyrazol-1-ylphenyl)propyl]-phenylsilyl]butyl]-5-pyrazol-1-ylbenzonitrile is sourced from PubChem (CID 146791288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).