(4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one

C60H70B2N2O4 — CID 153475251

About (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one

(4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 153475251) has the molecular formula C60H70B2N2O4 and a molecular weight of 904.85 g/mol. Its IUPAC name is (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 153475251
• Molecular Formula: C60H70B2N2O4
• Molecular Weight: 904.85 g/mol
• Exact Mass: 904.55
• IUPAC Name: (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCCCCCCCCCCc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCCCCCCCCCCC)cc5)O7)=C4O)ccc4cccc(c34)O2)cc1
• InChI: InChI=1S/C60H70B2N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-43-31-37-47(38-32-43)61-63-57-49(41-35-45-27-23-29-51(67-61)53(45)57)55-59(65)56(60(55)66)50-42-36-46-28-24-30-52-54(46)58(50)64-62(68-52)48-39-33-44(34-40-48)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-42,63,65H,3-22,25-26H2,1-2H3/b56-50-
• InChIKey: HRMZDUNAWVMMNP-NQQJXSJFSA-N
• XLogP: 13.23
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.85
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one (CID 153475251) is (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one.

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

The canonical SMILES for (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one is CCCCCCCCCCCCc1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(CCCCCCCCCCCC)cc5)O7)=C4O)ccc4cccc(c34)O2)cc1.

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

The InChIKey is HRMZDUNAWVMMNP-NQQJXSJFSA-N. The full InChI is InChI=1S/C60H70B2N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-43-31-37-47(38-32-43)61-63-57-49(41-35-45-27-23-29-51(67-61)53(45)57)55-59(65)56(60(55)66)50-42-36-46-28-24-30-52-54(46)58(50)64-62(68-52)48-39-33-44(34-40-48)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-42,63,65H,3-22,25-26H2,1-2H3/b56-50-.

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

(4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 904.85 g/mol, XLogP of 13.23, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 153475251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).