N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide

C41H48F3N4O6P — CID 58058072

About N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide

N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide (PubChem CID 58058072) has the molecular formula C41H48F3N4O6P and a molecular weight of 780.82 g/mol. Its IUPAC name is N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 58058072
• Molecular Formula: C41H48F3N4O6P
• Molecular Weight: 780.82 g/mol
• Exact Mass: 780.33
• IUPAC Name: N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide
• SMILES: [C-]#[N+]CCOP(OCCCCCCC1(C)c2cc(NC(C)=O)ccc2C2(OC(=O)c3ccccc32)c2ccc(NC(=O)C(F)(F)F)cc21)N(C(C)C)C(C)C
• InChI: InChI=1S/C41H48F3N4O6P/c1-26(2)48(27(3)4)55(53-23-21-45-7)52-22-13-9-8-12-20-39(6)35-24-29(46-28(5)49)16-18-33(35)40(32-15-11-10-14-31(32)37(50)54-40)34-19-17-30(25-36(34)39)47-38(51)41(42,43)44/h10-11,14-19,24-27H,8-9,12-13,20-23H2,1-6H3,(H,46,49)(H,47,51)
• InChIKey: KCMZLIANCQBPTC-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 110.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.82
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide (CID 58058072) is N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide is [C-]#[N+]CCOP(OCCCCCCC1(C)c2cc(NC(C)=O)ccc2C2(OC(=O)c3ccccc32)c2ccc(NC(=O)C(F)(F)F)cc21)N(C(C)C)C(C)C.

What is the InChIKey of N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide?

The InChIKey is KCMZLIANCQBPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N4O6P/c1-26(2)48(27(3)4)55(53-23-21-45-7)52-22-13-9-8-12-20-39(6)35-24-29(46-28(5)49)16-18-33(35)40(32-15-11-10-14-31(32)37(50)54-40)34-19-17-30(25-36(34)39)47-38(51)41(42,43)44/h10-11,14-19,24-27H,8-9,12-13,20-23H2,1-6H3,(H,46,49)(H,47,51).

What are the key properties of N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide?

N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide has a molecular weight of 780.82 g/mol, XLogP of 9.48, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58058072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).