5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C81H73BN6 — CID 155763515

About 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile

5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 155763515) has the molecular formula C81H73BN6 and a molecular weight of 1141.33 g/mol. Its IUPAC name is 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 155763515
• Molecular Formula: C81H73BN6
• Molecular Weight: 1141.33 g/mol
• Exact Mass: 1140.60
• IUPAC Name: 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c(C#N)c5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C81H73BN6/c1-78(2,3)56-43-57(79(4,5)6)46-61(45-56)87-72-33-23-20-30-66(72)82-67-31-21-24-34-73(67)88(62-47-58(80(7,8)9)44-59(48-62)81(10,11)12)75-42-54(41-74(87)76(75)82)53-35-38-71-65(40-53)64-29-19-22-32-70(64)86(71)60-36-37-63(55(39-60)50-83)77-84-68(51-25-15-13-16-26-51)49-69(85-77)52-27-17-14-18-28-52/h13-49H,1-12H3
• InChIKey: SAHBBDCFQAGLQD-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 60.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.33
LogP ≤ 5	19.39
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-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The IUPAC name of 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 155763515) is 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

What is the SMILES notation for 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The canonical SMILES for 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile is CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c(C#N)c5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The InChIKey is SAHBBDCFQAGLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H73BN6/c1-78(2,3)56-43-57(79(4,5)6)46-61(45-56)87-72-33-23-20-30-66(72)82-67-31-21-24-34-73(67)88(62-47-58(80(7,8)9)44-59(48-62)81(10,11)12)75-42-54(41-74(87)76(75)82)53-35-38-71-65(40-53)64-29-19-22-32-70(64)86(71)60-36-37-63(55(39-60)50-83)77-84-68(51-25-15-13-16-26-51)49-69(85-77)52-27-17-14-18-28-52/h13-49H,1-12H3.

What are the key properties of 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 1141.33 g/mol, XLogP of 19.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-2-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155763515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).