[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone

C31H34N2OSi — CID 10624502

IUPAC[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
SMILESCC(C)(C)c1ccc(C(c2ccc[nH]2)c2ccc(C(=O)c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C31H34N2OSi/c1-31(2,3)25-15-13-23(14-16-25)29(26-8-7-20-32-26)27-17-18-28(33-27)30(34)24-11-9-22(10-12-24)19-21-35(4,5)6/h7-18,20,29,32-33H,1-6H3
InChIKeyHXCDWRZLNSBBFS-UHFFFAOYSA-N
MW478.71 g/mol
LogP7.28
Rot. Bonds5

About [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone

[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone (PubChem CID 10624502) has the molecular formula C31H34N2OSi and a molecular weight of 478.71 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
PubChem CID10624502
Molecular FormulaC31H34N2OSi
Molecular Weight478.71 g/mol
Exact Mass478.24
IUPAC Name[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
SMILESCC(C)(C)c1ccc(C(c2ccc[nH]2)c2ccc(C(=O)c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C31H34N2OSi/c1-31(2,3)25-15-13-23(14-16-25)29(26-8-7-20-32-26)27-17-18-28(33-27)30(34)24-11-9-22(10-12-24)19-21-35(4,5)6/h7-18,20,29,32-33H,1-6H3
InChIKeyHXCDWRZLNSBBFS-UHFFFAOYSA-N
XLogP7.28
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The IUPAC name of [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone (CID 10624502) is [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone.
What is the SMILES notation for [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The canonical SMILES for [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone is CC(C)(C)c1ccc(C(c2ccc[nH]2)c2ccc(C(=O)c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1.
What is the InChIKey of [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The InChIKey is HXCDWRZLNSBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2OSi/c1-31(2,3)25-15-13-23(14-16-25)29(26-8-7-20-32-26)27-17-18-28(33-27)30(34)24-11-9-22(10-12-24)19-21-35(4,5)6/h7-18,20,29,32-33H,1-6H3.
What are the key properties of [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone has a molecular weight of 478.71 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone is sourced from PubChem (CID 10624502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).