[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid

C24H16BNO2 — CID 171748588

About [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid

[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid (PubChem CID 171748588) has the molecular formula C24H16BNO2 and a molecular weight of 361.21 g/mol. Its IUPAC name is [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid
• PubChem CID: 171748588
• Molecular Formula: C24H16BNO2
• Molecular Weight: 361.21 g/mol
• Exact Mass: 361.13
• IUPAC Name: [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid
• SMILES: OB(O)c1ccccc1-c1ccc2c(c1)c1cccc3c4ccccc4n2c31
• InChI: InChI=1S/C24H16BNO2/c27-25(28)21-10-3-1-6-16(21)15-12-13-23-20(14-15)19-9-5-8-18-17-7-2-4-11-22(17)26(23)24(18)19/h1-14,27-28H
• InChIKey: BMAZWLCNNWEEFR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 44.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.21
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid?

The IUPAC name of [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid (CID 171748588) is [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid.

What is the SMILES notation for [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid?

The canonical SMILES for [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid is OB(O)c1ccccc1-c1ccc2c(c1)c1cccc3c4ccccc4n2c31.

What is the InChIKey of [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid?

The InChIKey is BMAZWLCNNWEEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BNO2/c27-25(28)21-10-3-1-6-16(21)15-12-13-23-20(14-15)19-9-5-8-18-17-7-2-4-11-22(17)26(23)24(18)19/h1-14,27-28H.

What are the key properties of [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid?

[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid has a molecular weight of 361.21 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]boronic acid is sourced from PubChem (CID 171748588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).