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

C34H24F5IN2O2Si — CID 10771311

IUPAC[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
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/C34H24F5IN2O2Si/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/h4-15,26,41-42H,1-3H3
InChIKeyXXUUIFSFJIMXLO-UHFFFAOYSA-N
MW742.56 g/mol
LogP8.51
Rot. Bonds7

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

[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone (PubChem CID 10771311) has the molecular formula C34H24F5IN2O2Si and a molecular weight of 742.56 g/mol. Its IUPAC name is [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
PubChem CID10771311
Molecular FormulaC34H24F5IN2O2Si
Molecular Weight742.56 g/mol
Exact Mass742.06
IUPAC Name[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
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/C34H24F5IN2O2Si/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/h4-15,26,41-42H,1-3H3
InChIKeyXXUUIFSFJIMXLO-UHFFFAOYSA-N
XLogP8.51
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.56
LogP ≤ 58.51
H-Bond Donors ≤ 52
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-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The IUPAC name of [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone (CID 10771311) is [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone.
What is the SMILES notation for [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The canonical SMILES for [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone 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-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The InChIKey is XXUUIFSFJIMXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F5IN2O2Si/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/h4-15,26,41-42H,1-3H3.
What are the key properties of [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone has a molecular weight of 742.56 g/mol, XLogP of 8.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone is sourced from PubChem (CID 10771311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).