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

C38H30B2N4O2 — CID 163486334

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

3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one (PubChem CID 163486334) has the molecular formula C38H30B2N4O2 and a molecular weight of 596.31 g/mol. Its IUPAC name is 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one
• PubChem CID: 163486334
• Molecular Formula: C38H30B2N4O2
• Molecular Weight: 596.31 g/mol
• Exact Mass: 596.26
• IUPAC Name: 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one
• SMILES: Cc1ccc(B2N=C3C(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(C)cc5)N7)=C4O)C=CC4C=CC=C(N2)C34)cc1
• InChI: InChI=1S/C38H30B2N4O2/c1-21-9-15-25(16-10-21)39-41-29-7-3-5-23-13-19-27(35(43-39)31(23)29)33-37(45)34(38(33)46)28-20-14-24-6-4-8-30-32(24)36(28)44-40(42-30)26-17-11-22(2)12-18-26/h3-20,23,31,41-42,44-45H,1-2H3
• InChIKey: GHMQNRIZIGIPGZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.31
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one?

The IUPAC name of 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one (CID 163486334) is 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one.

What is the SMILES notation for 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one?

The canonical SMILES for 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one is Cc1ccc(B2N=C3C(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(C)cc5)N7)=C4O)C=CC4C=CC=C(N2)C34)cc1.

What is the InChIKey of 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one?

The InChIKey is GHMQNRIZIGIPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30B2N4O2/c1-21-9-15-25(16-10-21)39-41-29-7-3-5-23-13-19-27(35(43-39)31(23)29)33-37(45)34(38(33)46)28-20-14-24-6-4-8-30-32(24)36(28)44-40(42-30)26-17-11-22(2)12-18-26/h3-20,23,31,41-42,44-45H,1-2H3.

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

3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one has a molecular weight of 596.31 g/mol, XLogP of 5.53, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,10-tetraen-6-ylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 163486334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).