methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate

C40H28B2N4O6 — CID 140837681

About methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate

methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate (PubChem CID 140837681) has the molecular formula C40H28B2N4O6 and a molecular weight of 682.31 g/mol. Its IUPAC name is methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate
• PubChem CID: 140837681
• Molecular Formula: C40H28B2N4O6
• Molecular Weight: 682.31 g/mol
• Exact Mass: 682.22
• IUPAC Name: methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate
• SMILES: COC(=O)c1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(COC=O)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
• InChI: InChI=1S/C40H28B2N4O6/c1-51-40(50)25-10-16-27(17-11-25)42-44-31-7-3-5-24-13-19-29(37(46-42)33(24)31)35-38(48)34(39(35)49)28-18-12-23-4-2-6-30-32(23)36(28)45-41(43-30)26-14-8-22(9-15-26)20-52-21-47/h2-19,21,43-45,48H,20H2,1H3/b35-29-
• InChIKey: HHIBBDQFMGNTDZ-MJPNWULPSA-N
• XLogP: 3.83
• TPSA: 138.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.31
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate?

The IUPAC name of methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate (CID 140837681) is methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate.

What is the SMILES notation for methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate?

The canonical SMILES for methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate is COC(=O)c1ccc(B2N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(COC=O)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.

What is the InChIKey of methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate?

The InChIKey is HHIBBDQFMGNTDZ-MJPNWULPSA-N. The full InChI is InChI=1S/C40H28B2N4O6/c1-51-40(50)25-10-16-27(17-11-25)42-44-31-7-3-5-24-13-19-29(37(46-42)33(24)31)35-38(48)34(39(35)49)28-18-12-23-4-2-6-30-32(23)36(28)45-41(43-30)26-14-8-22(9-15-26)20-52-21-47/h2-19,21,43-45,48H,20H2,1H3/b35-29-.

What are the key properties of methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate?

methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate has a molecular weight of 682.31 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(12Z)-12-[3-[3-[4-(formyloxymethyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-2-hydroxy-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]benzoate is sourced from PubChem (CID 140837681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).