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

C36H22B2N2O4 — CID 157390498

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

3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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 157390498) has the molecular formula C36H22B2N2O4 and a molecular weight of 568.21 g/mol. Its IUPAC name is 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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: 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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: 157390498
• Molecular Formula: C36H22B2N2O4
• Molecular Weight: 568.21 g/mol
• Exact Mass: 568.18
• IUPAC Name: 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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(c2ccccc2)O4)=C(O)C1=c1ccc2cccc3c2c1=NB(c1ccccc1)O3
• InChI: InChI=1S/C36H22B2N2O4/c41-35-31(25-19-17-21-9-7-15-27-29(21)33(25)39-37(43-27)23-11-3-1-4-12-23)36(42)32(35)26-20-18-22-10-8-16-28-30(22)34(26)40-38(44-28)24-13-5-2-6-14-24/h1-20,39,41H
• InChIKey: YHMZWOPQJQQCKY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.21
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one (CID 157390498) is 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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(c2ccccc2)O4)=C(O)C1=c1ccc2cccc3c2c1=NB(c1ccccc1)O3.

What is the InChIKey of 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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 YHMZWOPQJQQCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22B2N2O4/c41-35-31(25-19-17-21-9-7-15-27-29(21)33(25)39-37(43-27)23-11-3-1-4-12-23)36(42)32(35)26-20-18-22-10-8-16-28-30(22)34(26)40-38(44-28)24-13-5-2-6-14-24/h1-20,39,41H.

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

3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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 568.21 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-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 157390498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).