[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C124H44F60N8O8 — CID 139048966

About [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 139048966) has the molecular formula C124H44F60N8O8 and a molecular weight of 2913.64 g/mol. Its IUPAC name is [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

• Compound Name: [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• PubChem CID: 139048966
• Molecular Formula: C124H44F60N8O8
• Molecular Weight: 2913.64 g/mol
• Exact Mass: 2912.23
• IUPAC Name: [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• SMILES: Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C
• InChI: InChI=1S/4C31H11F15N2O2/c4*1-47-7(3-5-9(47)30(49)13-17(34)23(40)28(45)24(41)18(13)35)11(12-15(32)21(38)27(44)22(39)16(12)33)8-4-6-10(48(8)2)31(50)14-19(36)25(42)29(46)26(43)20(14)37/h4*3-6,11H,1-2H3
• InChIKey: CVKMQEVEBHUNGX-UHFFFAOYSA-N
• XLogP: 32.37
• TPSA: 176.00 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2913.64
LogP ≤ 5	32.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The IUPAC name of [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 139048966) is [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

What is the SMILES notation for [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The canonical SMILES for [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.

What is the InChIKey of [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The InChIKey is CVKMQEVEBHUNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C31H11F15N2O2/c4*1-47-7(3-5-9(47)30(49)13-17(34)23(40)28(45)24(41)18(13)35)11(12-15(32)21(38)27(44)22(39)16(12)33)8-4-6-10(48(8)2)31(50)14-19(36)25(42)29(46)26(43)20(14)37/h4*3-6,11H,1-2H3.

What are the key properties of [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 2913.64 g/mol, XLogP of 32.37, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 139048966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).