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

C36H24B2N4O2 — CID 140837673

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

(4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 140837673) has the molecular formula C36H24B2N4O2 and a molecular weight of 566.24 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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: (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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: 140837673
• Molecular Formula: C36H24B2N4O2
• Molecular Weight: 566.24 g/mol
• Exact Mass: 566.21
• IUPAC Name: (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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(c2ccccc2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NB(c1ccccc1)N3
• InChI: InChI=1S/C36H24B2N4O2/c43-35-31(25-19-17-21-9-7-15-27-29(21)33(25)41-37(39-27)23-11-3-1-4-12-23)36(44)32(35)26-20-18-22-10-8-16-28-30(22)34(26)42-38(40-28)24-13-5-2-6-14-24/h1-20,39-41,43H/b32-26-
• InChIKey: WDONMRJTOHPGLD-FSRJSHLRSA-N
• XLogP: 4.37
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.24
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
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 (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 140837673) is (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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(c2ccccc2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NB(c1ccccc1)N3.

What is the InChIKey of (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 WDONMRJTOHPGLD-FSRJSHLRSA-N. The full InChI is InChI=1S/C36H24B2N4O2/c43-35-31(25-19-17-21-9-7-15-27-29(21)33(25)41-37(39-27)23-11-3-1-4-12-23)36(44)32(35)26-20-18-22-10-8-16-28-30(22)34(26)42-38(40-28)24-13-5-2-6-14-24/h1-20,39-41,43H/b32-26-.

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

(4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 566.24 g/mol, XLogP of 4.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 140837673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).