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

C44H28B2N4O2 — CID 140837678

About (4Z)-3-hydroxy-2-(3-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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 140837678) has the molecular formula C44H28B2N4O2 and a molecular weight of 666.36 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-(3-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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: 140837678
• Molecular Formula: C44H28B2N4O2
• Molecular Weight: 666.36 g/mol
• Exact Mass: 666.24
• IUPAC Name: (4Z)-3-hydroxy-2-(3-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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(c2ccc3ccccc3c2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NB(c1ccc2ccccc2c1)N3
• InChI: InChI=1S/C44H28B2N4O2/c51-43-39(33-21-17-27-11-5-13-35-37(27)41(33)49-45(47-35)31-19-15-25-7-1-3-9-29(25)23-31)44(52)40(43)34-22-18-28-12-6-14-36-38(28)42(34)50-46(48-36)32-20-16-26-8-2-4-10-30(26)24-32/h1-24,47-49,51H/b40-34-
• InChIKey: AGFRJEKPOMNQOT-UQQUJRAVSA-N
• XLogP: 6.68
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.36
LogP ≤ 5	6.68
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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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 140837678) is (4Z)-3-hydroxy-2-(3-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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(c2ccc3ccccc3c2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NB(c1ccc2ccccc2c1)N3.

What is the InChIKey of (4Z)-3-hydroxy-2-(3-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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 AGFRJEKPOMNQOT-UQQUJRAVSA-N. The full InChI is InChI=1S/C44H28B2N4O2/c51-43-39(33-21-17-27-11-5-13-35-37(27)41(33)49-45(47-35)31-19-15-25-7-1-3-9-29(25)23-31)44(52)40(43)34-22-18-28-12-6-14-36-38(28)42(34)50-46(48-36)32-20-16-26-8-2-4-10-30(26)24-32/h1-24,47-49,51H/b40-34-.

What are the key properties of (4Z)-3-hydroxy-2-(3-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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 666.36 g/mol, XLogP of 6.68, 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-naphthalen-2-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-naphthalen-2-yl-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 140837678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).