3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate

C61H54B2N4O8 — CID 158505569

About 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate

3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate (PubChem CID 158505569) has the molecular formula C61H54B2N4O8 and a molecular weight of 992.75 g/mol. Its IUPAC name is 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate
• PubChem CID: 158505569
• Molecular Formula: C61H54B2N4O8
• Molecular Weight: 992.75 g/mol
• Exact Mass: 992.41
• IUPAC Name: 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate
• SMILES: COCCCOc1ccc(B2Nc3cccc4ccc(C5=C(O)C(=c6ccc7cccc8c7c6=NB(c6ccc(OCCCOC(=O)Cc7ccc(Cc9ccc(CC(C)=O)cc9)cc7)cc6)N8)C5=O)c(c34)N2)cc1
• InChI: InChI=1S/C61H54B2N4O8/c1-38(68)35-39-11-13-40(14-12-39)36-41-15-17-42(18-16-41)37-53(69)75-34-6-33-74-48-27-23-46(24-28-48)63-65-52-10-4-8-44-20-30-50(59(67-63)55(44)52)57-60(70)56(61(57)71)49-29-19-43-7-3-9-51-54(43)58(49)66-62(64-51)45-21-25-47(26-22-45)73-32-5-31-72-2/h3-4,7-30,64-66,70H,5-6,31-37H2,1-2H3
• InChIKey: HKKQTWWKSOCGKG-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 156.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.75
LogP ≤ 5	8.06
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate?

The IUPAC name of 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate (CID 158505569) is 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate.

What is the SMILES notation for 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate?

The canonical SMILES for 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate is COCCCOc1ccc(B2Nc3cccc4ccc(C5=C(O)C(=c6ccc7cccc8c7c6=NB(c6ccc(OCCCOC(=O)Cc7ccc(Cc9ccc(CC(C)=O)cc9)cc7)cc6)N8)C5=O)c(c34)N2)cc1.

What is the InChIKey of 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate?

The InChIKey is HKKQTWWKSOCGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54B2N4O8/c1-38(68)35-39-11-13-40(14-12-39)36-41-15-17-42(18-16-41)37-53(69)75-34-6-33-74-48-27-23-46(24-28-48)63-65-52-10-4-8-44-20-30-50(59(67-63)55(44)52)57-60(70)56(61(57)71)49-29-19-43-7-3-9-51-54(43)58(49)66-62(64-51)45-21-25-47(26-22-45)73-32-5-31-72-2/h3-4,7-30,64-66,70H,5-6,31-37H2,1-2H3.

What are the key properties of 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate?

3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate has a molecular weight of 992.75 g/mol, XLogP of 8.06, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 158505569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).