(4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate

C36H24BN5O3 — CID 166039683

About (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate

(4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate (PubChem CID 166039683) has the molecular formula C36H24BN5O3 and a molecular weight of 585.43 g/mol. Its IUPAC name is (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate
• PubChem CID: 166039683
• Molecular Formula: C36H24BN5O3
• Molecular Weight: 585.43 g/mol
• Exact Mass: 585.20
• IUPAC Name: (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate
• SMILES: O=C1C(c2ccc3cccc4c3c2N[NH+](c2ccc(O)cc2)N4)=C([O-])/C1=c1\ccc2cccc3c2c1=NB(c1ccccc1)N3
• InChI: InChI=1S/C36H24BN5O3/c43-24-16-14-23(15-17-24)42-40-28-11-5-7-21-13-19-26(34(41-42)30(21)28)32-35(44)31(36(32)45)25-18-12-20-6-4-10-27-29(20)33(25)39-37(38-27)22-8-2-1-3-9-22/h1-19,38,40-41,43-44H/b31-25-
• InChIKey: YHASIWBOMCYESE-GDWJVWIDSA-N
• XLogP: 2.53
• TPSA: 113.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.43
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate?

The IUPAC name of (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate (CID 166039683) is (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate.

What is the SMILES notation for (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate?

The canonical SMILES for (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate is O=C1C(c2ccc3cccc4c3c2N[NH+](c2ccc(O)cc2)N4)=C([O-])/C1=c1\ccc2cccc3c2c1=NB(c1ccccc1)N3.

What is the InChIKey of (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate?

The InChIKey is YHASIWBOMCYESE-GDWJVWIDSA-N. The full InChI is InChI=1S/C36H24BN5O3/c43-24-16-14-23(15-17-24)42-40-28-11-5-7-21-13-19-26(34(41-42)30(21)28)32-35(44)31(36(32)45)25-18-12-20-6-4-10-27-29(20)33(25)39-37(38-27)22-8-2-1-3-9-22/h1-19,38,40-41,43-44H/b31-25-.

What are the key properties of (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate?

(4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate has a molecular weight of 585.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate is sourced from PubChem (CID 166039683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).