methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate

C36H32F2N6O6P2 — CID 162544732

About methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 162544732) has the molecular formula C36H32F2N6O6P2 and a molecular weight of 744.63 g/mol. Its IUPAC name is methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162544732
• Molecular Formula: C36H32F2N6O6P2
• Molecular Weight: 744.63 g/mol
• Exact Mass: 744.18
• IUPAC Name: methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NCCCC(=O)Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)C(C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1
• InChI: InChI=1S/C36H32F2N6O6P2/c1-19(41-35(48)50-3)31(46)52-33-43-28-13-9-22(17-29(28)44-33)21-8-12-25-24-11-7-20(15-26(24)36(37,38)27(25)16-21)6-10-23-18-40-32(42-23)51-30(45)5-4-14-39-34(47)49-2/h7-9,11-13,15-19,51-52H,4-5,14H2,1-3H3,(H,39,47)(H,40,42)(H,41,48)(H,43,44)
• InChIKey: JXBLRWOOCKVNTQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 168.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate (CID 162544732) is methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate is COC(=O)NCCCC(=O)Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)C(C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1.

What is the InChIKey of methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is JXBLRWOOCKVNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O6P2/c1-19(41-35(48)50-3)31(46)52-33-43-28-13-9-22(17-29(28)44-33)21-8-12-25-24-11-7-20(15-26(24)36(37,38)27(25)16-21)6-10-23-18-40-32(42-23)51-30(45)5-4-14-39-34(47)49-2/h7-9,11-13,15-19,51-52H,4-5,14H2,1-3H3,(H,39,47)(H,40,42)(H,41,48)(H,43,44).

What are the key properties of methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate?

methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 744.63 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[6-[9,9-difluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162544732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).