[6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide

C53H70BF2N3O8 — CID 169012641

About [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide

[6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide (PubChem CID 169012641) has the molecular formula C53H70BF2N3O8 and a molecular weight of 925.96 g/mol. Its IUPAC name is [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide.

Molecular Properties

• Compound Name: [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide
• PubChem CID: 169012641
• Molecular Formula: C53H70BF2N3O8
• Molecular Weight: 925.96 g/mol
• Exact Mass: 925.52
• IUPAC Name: [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide
• SMILES: COCCOCCCC1(CCCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3cc(F)c(-c4ccc(OCCCCNC(=O)CCCCC[NH+]=[N-])cc4)cc3F)cc21
• InChI: InChI=1S/C53H70BF2N3O8/c1-51(2)52(3,4)67-54(66-51)40-18-22-43-42-21-17-39(34-46(42)53(47(43)35-40,23-12-27-63-32-30-61-5)24-13-28-64-33-31-62-6)45-37-48(55)44(36-49(45)56)38-15-19-41(20-16-38)65-29-11-10-25-58-50(60)14-8-7-9-26-59-57/h15-22,34-37,59H,7-14,23-33H2,1-6H3,(H,58,60)
• InChIKey: BYZZQMGPVLWILQ-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.96
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide?

The IUPAC name of [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide (CID 169012641) is [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide.

What is the SMILES notation for [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide?

The canonical SMILES for [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide is COCCOCCCC1(CCCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3cc(F)c(-c4ccc(OCCCCNC(=O)CCCCC[NH+]=[N-])cc4)cc3F)cc21.

What is the InChIKey of [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide?

The InChIKey is BYZZQMGPVLWILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70BF2N3O8/c1-51(2)52(3,4)67-54(66-51)40-18-22-43-42-21-17-39(34-46(42)53(47(43)35-40,23-12-27-63-32-30-61-5)24-13-28-64-33-31-62-6)45-37-48(55)44(36-49(45)56)38-15-19-41(20-16-38)65-29-11-10-25-58-50(60)14-8-7-9-26-59-57/h15-22,34-37,59H,7-14,23-33H2,1-6H3,(H,58,60).

What are the key properties of [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide?

[6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide has a molecular weight of 925.96 g/mol, XLogP of 8.69, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide is sourced from PubChem (CID 169012641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).