[4-[5,5-bis[(4-aminophenyl)methyl]-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

C59H52F10N2O10 — CID 91400287

About [4-[5,5-bis[(4-aminophenyl)methyl]-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-[5,5-bis[(4-aminophenyl)methyl]-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 91400287) has the molecular formula C59H52F10N2O10 and a molecular weight of 1139.05 g/mol. Its IUPAC name is [4-[5,5-bis[(4-aminophenyl)methyl]-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-[5,5-bis[(4-aminophenyl)methyl]-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: 91400287
• Molecular Formula: C59H52F10N2O10
• Molecular Weight: 1139.05 g/mol
• Exact Mass: 1138.35
• IUPAC Name: [4-[5,5-bis[(4-aminophenyl)methyl]-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: Nc1ccc(CC(CC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C59H52F10N2O10/c60-55(61,58(64,65)66)31-1-33-78-47-26-13-42(14-27-47)52(74)80-49-22-8-38(9-23-49)7-21-46(72)37-54(35-40-3-17-44(70)18-4-40,36-41-5-19-45(71)20-6-41)57(76,77)51(73)30-12-39-10-24-50(25-11-39)81-53(75)43-15-28-48(29-16-43)79-34-2-32-56(62,63)59(67,68)69/h3-30,76-77H,1-2,31-37,70-71H2
• InChIKey: SXNIEXUJNIMYCE-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 197.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.05
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [4-[5,5-bis[(4-aminophenyl)methyl]-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-[5,5-bis[(4-aminophenyl)methyl]-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 91400287) is [4-[5,5-bis[(4-aminophenyl)methyl]-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-[5,5-bis[(4-aminophenyl)methyl]-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-[5,5-bis[(4-aminophenyl)methyl]-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 Nc1ccc(CC(CC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of [4-[5,5-bis[(4-aminophenyl)methyl]-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 SXNIEXUJNIMYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52F10N2O10/c60-55(61,58(64,65)66)31-1-33-78-47-26-13-42(14-27-47)52(74)80-49-22-8-38(9-23-49)7-21-46(72)37-54(35-40-3-17-44(70)18-4-40,36-41-5-19-45(71)20-6-41)57(76,77)51(73)30-12-39-10-24-50(25-11-39)81-53(75)43-15-28-48(29-16-43)79-34-2-32-56(62,63)59(67,68)69/h3-30,76-77H,1-2,31-37,70-71H2.

What are the key properties of [4-[5,5-bis[(4-aminophenyl)methyl]-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-[5,5-bis[(4-aminophenyl)methyl]-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 1139.05 g/mol, XLogP of 12.41, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,5-bis[(4-aminophenyl)methyl]-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 91400287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).