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

C34H28F5IN2O2Si — CID 10628847

IUPAC[5-[[5-[hydroxy-(4-iodophenyl)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(I)cc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C34H28F5IN2O2Si/c1-45(2,3)17-16-18-4-6-19(7-5-18)33(43)24-14-12-22(41-24)26(27-28(35)30(37)32(39)31(38)29(27)36)23-13-15-25(42-23)34(44)20-8-10-21(40)11-9-20/h4-15,26,33-34,41-44H,1-3H3
InChIKeySUNXOOBWSVLXFB-UHFFFAOYSA-N
MW746.59 g/mol
LogP8.22
Rot. Bonds7

About [5-[[5-[hydroxy-(4-iodophenyl)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-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol (PubChem CID 10628847) has the molecular formula C34H28F5IN2O2Si and a molecular weight of 746.59 g/mol. Its IUPAC name is [5-[[5-[hydroxy-(4-iodophenyl)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-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol
PubChem CID10628847
Molecular FormulaC34H28F5IN2O2Si
Molecular Weight746.59 g/mol
Exact Mass746.09
IUPAC Name[5-[[5-[hydroxy-(4-iodophenyl)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(I)cc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C34H28F5IN2O2Si/c1-45(2,3)17-16-18-4-6-19(7-5-18)33(43)24-14-12-22(41-24)26(27-28(35)30(37)32(39)31(38)29(27)36)23-13-15-25(42-23)34(44)20-8-10-21(40)11-9-20/h4-15,26,33-34,41-44H,1-3H3
InChIKeySUNXOOBWSVLXFB-UHFFFAOYSA-N
XLogP8.22
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.59
LogP ≤ 58.22
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': 'iodine', '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-iodophenyl)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-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol (CID 10628847) is [5-[[5-[hydroxy-(4-iodophenyl)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-iodophenyl)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-iodophenyl)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(I)cc4)[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1.
What is the InChIKey of [5-[[5-[hydroxy-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanol?
The InChIKey is SUNXOOBWSVLXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F5IN2O2Si/c1-45(2,3)17-16-18-4-6-19(7-5-18)33(43)24-14-12-22(41-24)26(27-28(35)30(37)32(39)31(38)29(27)36)23-13-15-25(42-23)34(44)20-8-10-21(40)11-9-20/h4-15,26,33-34,41-44H,1-3H3.
What are the key properties of [5-[[5-[hydroxy-(4-iodophenyl)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-iodophenyl)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 746.59 g/mol, XLogP of 8.22, 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-iodophenyl)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 10628847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).