[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

C36H38N2O2Si — CID 10650481

About [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (PubChem CID 10650481) has the molecular formula C36H38N2O2Si and a molecular weight of 558.80 g/mol. Its IUPAC name is [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

• Compound Name: [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
• PubChem CID: 10650481
• Molecular Formula: C36H38N2O2Si
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.27
• IUPAC Name: [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
• SMILES: Cc1ccc(C(O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(C(O)c4ccc(C)cc4)[nH]3)[nH]2)cc1
• InChI: InChI=1S/C36H38N2O2Si/c1-24-6-12-28(13-7-24)35(39)32-20-18-30(37-32)34(27-16-10-26(11-17-27)22-23-41(3,4)5)31-19-21-33(38-31)36(40)29-14-8-25(2)9-15-29/h6-21,34-40H,1-5H3
• InChIKey: VWYQDOJJDXDMLF-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 72.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.80
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?

The IUPAC name of [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (CID 10650481) is [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.

What is the SMILES notation for [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?

The canonical SMILES for [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol is Cc1ccc(C(O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(C(O)c4ccc(C)cc4)[nH]3)[nH]2)cc1.

What is the InChIKey of [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?

The InChIKey is VWYQDOJJDXDMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2Si/c1-24-6-12-28(13-7-24)35(39)32-20-18-30(37-32)34(27-16-10-26(11-17-27)22-23-41(3,4)5)31-19-21-33(38-31)36(40)29-14-8-25(2)9-15-29/h6-21,34-40H,1-5H3.

What are the key properties of [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?

[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol has a molecular weight of 558.80 g/mol, XLogP of 7.53, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 10650481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).