2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile

C96H63BN4O2 — CID 171736884

About 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile

2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile (PubChem CID 171736884) has the molecular formula C96H63BN4O2 and a molecular weight of 1315.40 g/mol. Its IUPAC name is 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile
• PubChem CID: 171736884
• Molecular Formula: C96H63BN4O2
• Molecular Weight: 1315.40 g/mol
• Exact Mass: 1314.50
• IUPAC Name: 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4C#N)cc1-c1ccccc1)c1ccc(-c4cccc5c4oc4ccccc45)cc1B3c1cc(-c3cccc4c3oc3ccccc34)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2C#N)cc1-c1ccccc1
• InChI: InChI=1S/C96H63BN4O2/c1-96(2,3)70-56-87-91-88(57-70)101(93-81(62-30-12-6-13-31-62)52-69(72-37-19-17-35-67(72)59-99)53-82(93)63-32-14-7-15-33-63)86-49-47-65(74-41-25-43-78-76-39-21-23-45-90(76)103-95(74)78)55-84(86)97(91)83-54-64(73-40-24-42-77-75-38-20-22-44-89(75)102-94(73)77)46-48-85(83)100(87)92-79(60-26-8-4-9-27-60)50-68(71-36-18-16-34-66(71)58-98)51-80(92)61-28-10-5-11-29-61/h4-57H,1-3H3
• InChIKey: CPYDTNNJDXJWGR-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 80.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.40
LogP ≤ 5	23.94
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 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile?

The IUPAC name of 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile (CID 171736884) is 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile.

What is the SMILES notation for 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile?

The canonical SMILES for 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4C#N)cc1-c1ccccc1)c1ccc(-c4cccc5c4oc4ccccc45)cc1B3c1cc(-c3cccc4c3oc3ccccc34)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2C#N)cc1-c1ccccc1.

What is the InChIKey of 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile?

The InChIKey is CPYDTNNJDXJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H63BN4O2/c1-96(2,3)70-56-87-91-88(57-70)101(93-81(62-30-12-6-13-31-62)52-69(72-37-19-17-35-67(72)59-99)53-82(93)63-32-14-7-15-33-63)86-49-47-65(74-41-25-43-78-76-39-21-23-45-90(76)103-95(74)78)55-84(86)97(91)83-54-64(73-40-24-42-77-75-38-20-22-44-89(75)102-94(73)77)46-48-85(83)100(87)92-79(60-26-8-4-9-27-60)50-68(71-36-18-16-34-66(71)58-98)51-80(92)61-28-10-5-11-29-61/h4-57H,1-3H3.

What are the key properties of 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile?

2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile has a molecular weight of 1315.40 g/mol, XLogP of 23.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile is sourced from PubChem (CID 171736884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).