5-[18-(3,5-dicyanophenyl)-15-(9,9'-spirobi[fluorene]-2-yl)-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

C67H35BN6 — CID 174168722

About 5-[18-(3,5-dicyanophenyl)-15-(9,9'-spirobi[fluorene]-2-yl)-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-(9,9'-spirobi[fluorene]-2-yl)-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 174168722) has the molecular formula C67H35BN6 and a molecular weight of 934.87 g/mol. Its IUPAC name is 5-[18-(3,5-dicyanophenyl)-15-(9,9'-spirobi[fluorene]-2-yl)-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-(9,9'-spirobi[fluorene]-2-yl)-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: 174168722
• Molecular Formula: C67H35BN6
• Molecular Weight: 934.87 g/mol
• Exact Mass: 934.30
• IUPAC Name: 5-[18-(3,5-dicyanophenyl)-15-(9,9'-spirobi[fluorene]-2-yl)-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: N#Cc1cc(C#N)cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C#N)cc(C#N)c4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc2c43)c1
• InChI: InChI=1S/C67H35BN6/c69-36-40-23-41(37-70)26-50(25-40)73-62-32-46-13-3-1-11-44(46)30-60(62)68-61-31-45-12-2-4-14-47(45)33-63(61)74(51-27-42(38-71)24-43(28-51)39-72)65-35-49(34-64(73)66(65)68)48-21-22-55-54-17-7-10-20-58(54)67(59(55)29-48)56-18-8-5-15-52(56)53-16-6-9-19-57(53)67/h1-35H
• InChIKey: FAPGAJZWGGCXKC-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 101.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.87
LogP ≤ 5	13.57
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-(9,9'-spirobi[fluorene]-2-yl)-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-(9,9'-spirobi[fluorene]-2-yl)-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 174168722) is 5-[18-(3,5-dicyanophenyl)-15-(9,9'-spirobi[fluorene]-2-yl)-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-(9,9'-spirobi[fluorene]-2-yl)-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-(9,9'-spirobi[fluorene]-2-yl)-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 N#Cc1cc(C#N)cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C#N)cc(C#N)c4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc2c43)c1.

What is the InChIKey of 5-[18-(3,5-dicyanophenyl)-15-(9,9'-spirobi[fluorene]-2-yl)-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 FAPGAJZWGGCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H35BN6/c69-36-40-23-41(37-70)26-50(25-40)73-62-32-46-13-3-1-11-44(46)30-60(62)68-61-31-45-12-2-4-14-47(45)33-63(61)74(51-27-42(38-71)24-43(28-51)39-72)65-35-49(34-64(73)66(65)68)48-21-22-55-54-17-7-10-20-58(54)67(59(55)29-48)56-18-8-5-15-52(56)53-16-6-9-19-57(53)67/h1-35H.

What are the key properties of 5-[18-(3,5-dicyanophenyl)-15-(9,9'-spirobi[fluorene]-2-yl)-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-(9,9'-spirobi[fluorene]-2-yl)-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 934.87 g/mol, XLogP of 13.57, 3 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-(9,9'-spirobi[fluorene]-2-yl)-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 174168722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).