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

C42H50N2O2Si — CID 10841868

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

(4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol (PubChem CID 10841868) has the molecular formula C42H50N2O2Si and a molecular weight of 642.96 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol
• PubChem CID: 10841868
• Molecular Formula: C42H50N2O2Si
• Molecular Weight: 642.96 g/mol
• Exact Mass: 642.36
• IUPAC Name: (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol
• SMILES: CC(C)(C)c1ccc(C(O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(C(O)c4ccc(C(C)(C)C)cc4)[nH]3)[nH]2)cc1
• InChI: InChI=1S/C42H50N2O2Si/c1-41(2,3)32-18-14-30(15-19-32)39(45)36-24-22-34(43-36)38(29-12-10-28(11-13-29)26-27-47(7,8)9)35-23-25-37(44-35)40(46)31-16-20-33(21-17-31)42(4,5)6/h10-25,38-40,43-46H,1-9H3
• InChIKey: VMCFYKUCGBDDBR-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 72.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.96
LogP ≤ 5	9.51
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 (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol?

The IUPAC name of (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol (CID 10841868) is (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol.

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

The canonical SMILES for (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol is CC(C)(C)c1ccc(C(O)c2ccc(C(c3ccc(C#C[Si](C)(C)C)cc3)c3ccc(C(O)c4ccc(C(C)(C)C)cc4)[nH]3)[nH]2)cc1.

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

The InChIKey is VMCFYKUCGBDDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O2Si/c1-41(2,3)32-18-14-30(15-19-32)39(45)36-24-22-34(43-36)38(29-12-10-28(11-13-29)26-27-47(7,8)9)35-23-25-37(44-35)40(46)31-16-20-33(21-17-31)42(4,5)6/h10-25,38-40,43-46H,1-9H3.

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

(4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol has a molecular weight of 642.96 g/mol, XLogP of 9.51, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol is sourced from PubChem (CID 10841868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).