5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile

C56H33BN6 — CID 174168679

About 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile

5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile (PubChem CID 174168679) has the molecular formula C56H33BN6 and a molecular weight of 800.73 g/mol. Its IUPAC name is 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 174168679
• Molecular Formula: C56H33BN6
• Molecular Weight: 800.73 g/mol
• Exact Mass: 800.29
• IUPAC Name: 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1cc2c3c(c1)N(c1cc(C#N)cc(C#N)c1)c1cc4ccccc4cc1B3c1cc3ccccc3cc1N2c1cc(C#N)cc(C#N)c1
• InChI: InChI=1S/C56H33BN6/c1-34-16-45(40-10-4-3-5-11-40)17-35(2)55(34)46-28-53-56-54(29-46)63(48-22-38(32-60)19-39(23-48)33-61)52-27-44-15-9-7-13-42(44)25-50(52)57(56)49-24-41-12-6-8-14-43(41)26-51(49)62(53)47-20-36(30-58)18-37(21-47)31-59/h3-29H,1-2H3
• InChIKey: MEEJWZJHNIHGFS-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 101.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.73
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
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 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile (CID 174168679) is 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile is Cc1cc(-c2ccccc2)cc(C)c1-c1cc2c3c(c1)N(c1cc(C#N)cc(C#N)c1)c1cc4ccccc4cc1B3c1cc3ccccc3cc1N2c1cc(C#N)cc(C#N)c1.

What is the InChIKey of 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

The InChIKey is MEEJWZJHNIHGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33BN6/c1-34-16-45(40-10-4-3-5-11-40)17-35(2)55(34)46-28-53-56-54(29-46)63(48-22-38(32-60)19-39(23-48)33-61)52-27-44-15-9-7-13-42(44)25-50(52)57(56)49-24-41-12-6-8-14-43(41)26-51(49)62(53)47-20-36(30-58)18-37(21-47)31-59/h3-29H,1-2H3.

What are the key properties of 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile has a molecular weight of 800.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 174168679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).