[4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C51H44F10N2O10 — CID 87168900

About [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 87168900) has the molecular formula C51H44F10N2O10 and a molecular weight of 1034.90 g/mol. Its IUPAC name is [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• PubChem CID: 87168900
• Molecular Formula: C51H44F10N2O10
• Molecular Weight: 1034.90 g/mol
• Exact Mass: 1034.28
• IUPAC Name: [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• SMILES: Nc1cc(N)cc(C(CC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)C(O)(O)C(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C51H44F10N2O10/c52-47(53,50(56,57)58)23-1-25-70-39-18-9-33(10-19-39)45(66)72-41-14-4-31(5-15-41)3-13-38(64)30-43(35-27-36(62)29-37(63)28-35)49(68,69)44(65)22-8-32-6-16-42(17-7-32)73-46(67)34-11-20-40(21-12-34)71-26-2-24-48(54,55)51(59,60)61/h3-22,27-29,43,68-69H,1-2,23-26,30,62-63H2/b13-3+,22-8+
• InChIKey: RENRMGLBJVOSCO-WULFXITESA-N
• XLogP: 10.72
• TPSA: 197.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.90
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The IUPAC name of [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 87168900) is [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

What is the SMILES notation for [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The canonical SMILES for [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is Nc1cc(N)cc(C(CC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)C(O)(O)C(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The InChIKey is RENRMGLBJVOSCO-WULFXITESA-N. The full InChI is InChI=1S/C51H44F10N2O10/c52-47(53,50(56,57)58)23-1-25-70-39-18-9-33(10-19-39)45(66)72-41-14-4-31(5-15-41)3-13-38(64)30-43(35-27-36(62)29-37(63)28-35)49(68,69)44(65)22-8-32-6-16-42(17-7-32)73-46(67)34-11-20-40(21-12-34)71-26-2-24-48(54,55)51(59,60)61/h3-22,27-29,43,68-69H,1-2,23-26,30,62-63H2/b13-3+,22-8+.

What are the key properties of [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

[4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 1034.90 g/mol, XLogP of 10.72, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 87168900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).