[5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone

C35H41BrN2OSi — CID 10897378

IUPAC[5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(Br)[nH]3)[nH]2)cc(C(C)(C)C)c1
InChIInChI=1S/C35H41BrN2OSi/c1-34(2,3)26-20-25(21-27(22-26)35(4,5)6)33(39)30-15-14-28(37-30)32(29-16-17-31(36)38-29)24-12-10-23(11-13-24)18-19-40(7,8)9/h10-17,20-22,32,37-38H,1-9H3
InChIKeyLCZHPWWGAIVKME-UHFFFAOYSA-N
MW613.72 g/mol
LogP9.34
Rot. Bonds5

About [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone

[5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone (PubChem CID 10897378) has the molecular formula C35H41BrN2OSi and a molecular weight of 613.72 g/mol. Its IUPAC name is [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone
PubChem CID10897378
Molecular FormulaC35H41BrN2OSi
Molecular Weight613.72 g/mol
Exact Mass612.22
IUPAC Name[5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(Br)[nH]3)[nH]2)cc(C(C)(C)C)c1
InChIInChI=1S/C35H41BrN2OSi/c1-34(2,3)26-20-25(21-27(22-26)35(4,5)6)33(39)30-15-14-28(37-30)32(29-16-17-31(36)38-29)24-12-10-23(11-13-24)18-19-40(7,8)9/h10-17,20-22,32,37-38H,1-9H3
InChIKeyLCZHPWWGAIVKME-UHFFFAOYSA-N
XLogP9.34
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 59.34
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-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
The IUPAC name of [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone (CID 10897378) is [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone.
What is the SMILES notation for [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
The canonical SMILES for [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone is CC(C)(C)c1cc(C(=O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(Br)[nH]3)[nH]2)cc(C(C)(C)C)c1.
What is the InChIKey of [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
The InChIKey is LCZHPWWGAIVKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrN2OSi/c1-34(2,3)26-20-25(21-27(22-26)35(4,5)6)33(39)30-15-14-28(37-30)32(29-16-17-31(36)38-29)24-12-10-23(11-13-24)18-19-40(7,8)9/h10-17,20-22,32,37-38H,1-9H3.
What are the key properties of [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
[5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone has a molecular weight of 613.72 g/mol, XLogP of 9.34, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone is sourced from PubChem (CID 10897378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).