(4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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

C36H24B2N4O4 — CID 166039670

About (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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

(4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 166039670) has the molecular formula C36H24B2N4O4 and a molecular weight of 598.24 g/mol. Its IUPAC name is (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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: (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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: 166039670
• Molecular Formula: C36H24B2N4O4
• Molecular Weight: 598.24 g/mol
• Exact Mass: 598.20
• IUPAC Name: (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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: O=C1C(c2ccc3cccc4c3c2NB(c2ccc(O)cc2)N4)=C(O)/C1=c1/ccc2cccc3c2c1=NB(c1ccc(O)cc1)N3
• InChI: InChI=1S/C36H24B2N4O4/c43-23-13-9-21(10-14-23)37-39-27-5-1-3-19-7-17-25(33(41-37)29(19)27)31-35(45)32(36(31)46)26-18-8-20-4-2-6-28-30(20)34(26)42-38(40-28)22-11-15-24(44)16-12-22/h1-18,39-41,43-45H/b32-26+
• InChIKey: NXQHACRXKXORBB-HMZBKAONSA-N
• XLogP: 3.78
• TPSA: 126.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.24
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 166039670) is (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 O=C1C(c2ccc3cccc4c3c2NB(c2ccc(O)cc2)N4)=C(O)/C1=c1/ccc2cccc3c2c1=NB(c1ccc(O)cc1)N3.

What is the InChIKey of (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 NXQHACRXKXORBB-HMZBKAONSA-N. The full InChI is InChI=1S/C36H24B2N4O4/c43-23-13-9-21(10-14-23)37-39-27-5-1-3-19-7-17-25(33(41-37)29(19)27)31-35(45)32(36(31)46)26-18-8-20-4-2-6-28-30(20)34(26)42-38(40-28)22-11-15-24(44)16-12-22/h1-18,39-41,43-45H/b32-26+.

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

(4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 598.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 166039670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).