[5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol

C39H37F5N2O2Si2 — CID 10628632

IUPAC[5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol
SMILESC[Si](C)(C)C#Cc1ccc(C(O)c2ccc(C(c3ccc(C(O)c4ccc(C#C[Si](C)(C)C)cc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C39H37F5N2O2Si2/c1-49(2,3)21-19-23-7-11-25(12-8-23)38(47)29-17-15-27(45-29)31(32-33(40)35(42)37(44)36(43)34(32)41)28-16-18-30(46-28)39(48)26-13-9-24(10-14-26)20-22-50(4,5)6/h7-18,31,38-39,45-48H,1-6H3
InChIKeyJGQGYDRWFSFGJI-UHFFFAOYSA-N
MW716.90 g/mol
LogP8.84
Rot. Bonds7

About [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol

[5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol (PubChem CID 10628632) has the molecular formula C39H37F5N2O2Si2 and a molecular weight of 716.90 g/mol. Its IUPAC name is [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol.

Molecular Properties

Compound Name[5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol
PubChem CID10628632
Molecular FormulaC39H37F5N2O2Si2
Molecular Weight716.90 g/mol
Exact Mass716.23
IUPAC Name[5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol
SMILESC[Si](C)(C)C#Cc1ccc(C(O)c2ccc(C(c3ccc(C(O)c4ccc(C#C[Si](C)(C)C)cc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C39H37F5N2O2Si2/c1-49(2,3)21-19-23-7-11-25(12-8-23)38(47)29-17-15-27(45-29)31(32-33(40)35(42)37(44)36(43)34(32)41)28-16-18-30(46-28)39(48)26-13-9-24(10-14-26)20-22-50(4,5)6/h7-18,31,38-39,45-48H,1-6H3
InChIKeyJGQGYDRWFSFGJI-UHFFFAOYSA-N
XLogP8.84
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol?
The IUPAC name of [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol (CID 10628632) is [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol.
What is the SMILES notation for [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol?
The canonical SMILES for [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol is C[Si](C)(C)C#Cc1ccc(C(O)c2ccc(C(c3ccc(C(O)c4ccc(C#C[Si](C)(C)C)cc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1.
What is the InChIKey of [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol?
The InChIKey is JGQGYDRWFSFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F5N2O2Si2/c1-49(2,3)21-19-23-7-11-25(12-8-23)38(47)29-17-15-27(45-29)31(32-33(40)35(42)37(44)36(43)34(32)41)28-16-18-30(46-28)39(48)26-13-9-24(10-14-26)20-22-50(4,5)6/h7-18,31,38-39,45-48H,1-6H3.
What are the key properties of [5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol?
[5-[[5-[hydroxy-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol has a molecular weight of 716.90 g/mol, XLogP of 8.84, 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-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol is sourced from PubChem (CID 10628632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).