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

C37H35IN2O2Si — CID 10818442

IUPAC[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
SMILESCc1cc(C)c(C(c2ccc(C(=O)c3ccc(I)cc3)[nH]2)c2ccc(C(=O)c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)c(C)c1
InChIInChI=1S/C37H35IN2O2Si/c1-23-21-24(2)34(25(3)22-23)35(31-16-18-33(40-31)37(42)28-11-13-29(38)14-12-28)30-15-17-32(39-30)36(41)27-9-7-26(8-10-27)19-20-43(4,5)6/h7-18,21-22,35,39-40H,1-6H3
InChIKeySASLKYLBGMAEPC-UHFFFAOYSA-N
MW694.69 g/mol
LogP8.74
Rot. Bonds7

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

[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone (PubChem CID 10818442) has the molecular formula C37H35IN2O2Si and a molecular weight of 694.69 g/mol. Its IUPAC name is [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
PubChem CID10818442
Molecular FormulaC37H35IN2O2Si
Molecular Weight694.69 g/mol
Exact Mass694.15
IUPAC Name[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
SMILESCc1cc(C)c(C(c2ccc(C(=O)c3ccc(I)cc3)[nH]2)c2ccc(C(=O)c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)c(C)c1
InChIInChI=1S/C37H35IN2O2Si/c1-23-21-24(2)34(25(3)22-23)35(31-16-18-33(40-31)37(42)28-11-13-29(38)14-12-28)30-15-17-32(39-30)36(41)27-9-7-26(8-10-27)19-20-43(4,5)6/h7-18,21-22,35,39-40H,1-6H3
InChIKeySASLKYLBGMAEPC-UHFFFAOYSA-N
XLogP8.74
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.69
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The IUPAC name of [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone (CID 10818442) is [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone.
What is the SMILES notation for [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The canonical SMILES for [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone is Cc1cc(C)c(C(c2ccc(C(=O)c3ccc(I)cc3)[nH]2)c2ccc(C(=O)c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)c(C)c1.
What is the InChIKey of [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
The InChIKey is SASLKYLBGMAEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35IN2O2Si/c1-23-21-24(2)34(25(3)22-23)35(31-16-18-33(40-31)37(42)28-11-13-29(38)14-12-28)30-15-17-32(39-30)36(41)27-9-7-26(8-10-27)19-20-43(4,5)6/h7-18,21-22,35,39-40H,1-6H3.
What are the key properties of [5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone?
[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone has a molecular weight of 694.69 g/mol, XLogP of 8.74, 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]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone is sourced from PubChem (CID 10818442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).