[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

IUPAC[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(C(O)c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIInChI=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
InChIKeyVWYQDOJJDXDMLF-UHFFFAOYSA-N
MW558.80 g/mol
LogP7.53
Rot. Bonds7

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 CID10650481
Molecular FormulaC36H38N2O2Si
Molecular Weight558.80 g/mol
Exact Mass558.27
IUPAC Name[5-[[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(C(O)c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIInChI=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
InChIKeyVWYQDOJJDXDMLF-UHFFFAOYSA-N
XLogP7.53
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-[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).