1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone

C27H20F2N4O2P2 — CID 134421971

About 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone

1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone (PubChem CID 134421971) has the molecular formula C27H20F2N4O2P2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone.

Molecular Properties

• Compound Name: 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone
• PubChem CID: 134421971
• Molecular Formula: C27H20F2N4O2P2
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.10
• IUPAC Name: 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone
• SMILES: CC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(C)=O)[nH]c5c4)ccc2-3)[nH]1
• InChI: InChI=1S/C27H20F2N4O2P2/c1-13(34)36-25-30-12-24(33-25)17-4-7-19-18-6-3-15(9-20(18)27(28,29)21(19)10-17)16-5-8-22-23(11-16)32-26(31-22)37-14(2)35/h3-12,36-37H,1-2H3,(H,30,33)(H,31,32)
• InChIKey: JZZBMVRUIJCCNF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone?

The IUPAC name of 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone (CID 134421971) is 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone.

What is the SMILES notation for 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone?

The canonical SMILES for 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone is CC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(C)=O)[nH]c5c4)ccc2-3)[nH]1.

What is the InChIKey of 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone?

The InChIKey is JZZBMVRUIJCCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2P2/c1-13(34)36-25-30-12-24(33-25)17-4-7-19-18-6-3-15(9-20(18)27(28,29)21(19)10-17)16-5-8-22-23(11-16)32-26(31-22)37-14(2)35/h3-12,36-37H,1-2H3,(H,30,33)(H,31,32).

What are the key properties of 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone?

1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone has a molecular weight of 532.43 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[7-(2-acetylphosphanyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]ethanone is sourced from PubChem (CID 134421971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).