2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one

C112H128B4N8O6 — CID 160938254

About 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one

2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one (PubChem CID 160938254) has the molecular formula C112H128B4N8O6 and a molecular weight of 1725.55 g/mol. Its IUPAC name is 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one
• PubChem CID: 160938254
• Molecular Formula: C112H128B4N8O6
• Molecular Weight: 1725.55 g/mol
• Exact Mass: 1725.03
• IUPAC Name: 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one
• SMILES: CCCCCCCCCCCCc1ccc(B2N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCCCCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.CCCCCCCCOc1ccc(B2N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
• InChI: InChI=1S/C60H72B2N4O2.C52H56B2N4O4/c1-3-5-7-9-11-13-15-17-19-21-25-43-31-37-47(38-32-43)61-63-51-29-23-27-45-35-41-49(57(65-61)53(45)51)55-59(67)56(60(55)68)50-42-36-46-28-24-30-52-54(46)58(50)66-62(64-52)48-39-33-44(34-40-48)26-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-33-61-39-27-23-37(24-28-39)53-55-43-19-15-17-35-21-31-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-32-22-36-18-16-20-44-46(36)50(42)58-54(56-44)38-25-29-40(30-26-38)62-34-14-12-10-8-6-4-2/h23-24,27-42,63-65,67H,3-22,25-26H2,1-2H3;15-32,55-57,59H,3-14,33-34H2,1-2H3
• InChIKey: SUDUBBCHZPDCLG-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 189.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1725.55
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

The IUPAC name of 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one (CID 160938254) is 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one.

What is the SMILES notation for 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

The canonical SMILES for 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one is CCCCCCCCCCCCc1ccc(B2N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCCCCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.CCCCCCCCOc1ccc(B2N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCCCCCCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.

What is the InChIKey of 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

The InChIKey is SUDUBBCHZPDCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72B2N4O2.C52H56B2N4O4/c1-3-5-7-9-11-13-15-17-19-21-25-43-31-37-47(38-32-43)61-63-51-29-23-27-45-35-41-49(57(65-61)53(45)51)55-59(67)56(60(55)68)50-42-36-46-28-24-30-52-54(46)58(50)66-62(64-52)48-39-33-44(34-40-48)26-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-33-61-39-27-23-37(24-28-39)53-55-43-19-15-17-35-21-31-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-32-22-36-18-16-20-44-46(36)50(42)58-54(56-44)38-25-29-40(30-26-38)62-34-14-12-10-8-6-4-2/h23-24,27-42,63-65,67H,3-22,25-26H2,1-2H3;15-32,55-57,59H,3-14,33-34H2,1-2H3.

What are the key properties of 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one?

2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one has a molecular weight of 1725.55 g/mol, XLogP of 23.14, 44 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 160938254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).