bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride

C92H92B8Cl4N8O20 — CID 161059306

About bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride

bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride (PubChem CID 161059306) has the molecular formula C92H92B8Cl4N8O20 and a molecular weight of 1858.09 g/mol. Its IUPAC name is bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride.

Molecular Properties

• Compound Name: bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride
• PubChem CID: 161059306
• Molecular Formula: C92H92B8Cl4N8O20
• Molecular Weight: 1858.09 g/mol
• Exact Mass: 1856.59
• IUPAC Name: bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.OB(O)c1ccc2c3c(ccnc13)CC2.OB(O)c1ccc2c3c(ccnc13)CC2.OB(O)c1ccc2c3c(ccnc13)CCC2.OB(O)c1ccc2c3c(ccnc13)CCC2.OB(O)c1ccc2c3c(ccnc13)CCCO2.OB(O)c1ccc2c3c(ccnc13)CCCO2.OB(O)c1ccc2c3c(ccnc13)CCO2.OB(O)c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/2C12H12BNO3.2C12H12BNO2.2C11H10BNO3.2C11H10BNO2.4ClH/c2*15-13(16)9-3-4-10-11-8(2-1-7-17-10)5-6-14-12(9)11;2*15-13(16)10-5-4-8-2-1-3-9-6-7-14-12(10)11(8)9;2*14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;2*14-12(15)9-4-3-7-1-2-8-5-6-13-11(9)10(7)8;;;;/h2*3-6,15-16H,1-2,7H2;2*4-7,15-16H,1-3H2;2*1-3,5,14-15H,4,6H2;2*3-6,14-15H,1-2H2;4*1H
• InChIKey: SFERMTUOGAQCSP-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 463.72 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.09
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride?

The IUPAC name of bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride (CID 161059306) is bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride.

What is the SMILES notation for bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride?

The canonical SMILES for bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride is Cl.Cl.Cl.Cl.OB(O)c1ccc2c3c(ccnc13)CC2.OB(O)c1ccc2c3c(ccnc13)CC2.OB(O)c1ccc2c3c(ccnc13)CCC2.OB(O)c1ccc2c3c(ccnc13)CCC2.OB(O)c1ccc2c3c(ccnc13)CCCO2.OB(O)c1ccc2c3c(ccnc13)CCCO2.OB(O)c1ccc2c3c(ccnc13)CCO2.OB(O)c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride?

The InChIKey is SFERMTUOGAQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12BNO3.2C12H12BNO2.2C11H10BNO3.2C11H10BNO2.4ClH/c2*15-13(16)9-3-4-10-11-8(2-1-7-17-10)5-6-14-12(9)11;2*15-13(16)10-5-4-8-2-1-3-9-6-7-14-12(10)11(8)9;2*14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;2*14-12(15)9-4-3-7-1-2-8-5-6-13-11(9)10(7)8;;;;/h2*3-6,15-16H,1-2,7H2;2*4-7,15-16H,1-3H2;2*1-3,5,14-15H,4,6H2;2*3-6,14-15H,1-2H2;4*1H.

What are the key properties of bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride?

bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride has a molecular weight of 1858.09 g/mol, XLogP of 2.70, 8 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride is sourced from PubChem (CID 161059306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).