[5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone

C36H28N2O2 — CID 11145760

About [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone

[5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone (PubChem CID 11145760) has the molecular formula C36H28N2O2 and a molecular weight of 520.63 g/mol. Its IUPAC name is [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone
• PubChem CID: 11145760
• Molecular Formula: C36H28N2O2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.22
• IUPAC Name: [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone
• SMILES: C#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(C#C)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1
• InChI: InChI=1S/C36H28N2O2/c1-6-25-8-12-27(13-9-25)35(39)31-18-16-29(37-31)34(33-23(4)20-22(3)21-24(33)5)30-17-19-32(38-30)36(40)28-14-10-26(7-2)11-15-28/h1-2,8-21,34,37-38H,3-5H3
• InChIKey: DQYKIXKQQDEOCA-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 65.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone?

The IUPAC name of [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone (CID 11145760) is [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone.

What is the SMILES notation for [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone?

The canonical SMILES for [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone is C#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(C#C)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1.

What is the InChIKey of [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone?

The InChIKey is DQYKIXKQQDEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O2/c1-6-25-8-12-27(13-9-25)35(39)31-18-16-29(37-31)34(33-23(4)20-22(3)21-24(33)5)30-17-19-32(38-30)36(40)28-14-10-26(7-2)11-15-28/h1-2,8-21,34,37-38H,3-5H3.

What are the key properties of [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone?

[5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone has a molecular weight of 520.63 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-(4-ethynylphenyl)methanone is sourced from PubChem (CID 11145760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).