4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile

C94H69BN6 — CID 169027267

About 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile

4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile (PubChem CID 169027267) has the molecular formula C94H69BN6 and a molecular weight of 1293.44 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile
• PubChem CID: 169027267
• Molecular Formula: C94H69BN6
• Molecular Weight: 1293.44 g/mol
• Exact Mass: 1292.57
• IUPAC Name: 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc(-c5cc(C#N)ccc5-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-c4cc(-n5c6ccccc6c6ccccc65)ccc4C#N)cc2N3c2ccccc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C94H69BN6/c1-93(2,3)68-50-66(51-69(56-68)94(4,5)6)67-54-90-92-91(55-67)101(82-36-20-14-30-72(82)62-27-11-8-12-28-62)89-53-64(78-49-60(58-96)41-48-87(78)99-85-39-23-17-33-75(85)76-34-18-24-40-86(76)99)44-47-80(89)95(92)79-46-43-63(52-88(79)100(90)81-35-19-13-29-71(81)61-25-9-7-10-26-61)77-57-70(45-42-65(77)59-97)98-83-37-21-15-31-73(83)74-32-16-22-38-84(74)98/h7-57H,1-6H3
• InChIKey: OAFZODRDQDXPQN-UHFFFAOYSA-N
• XLogP: 22.64
• TPSA: 63.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.44
LogP ≤ 5	22.64
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 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?

The IUPAC name of 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile (CID 169027267) is 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile is CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc(-c5cc(C#N)ccc5-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-c4cc(-n5c6ccccc6c6ccccc65)ccc4C#N)cc2N3c2ccccc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?

The InChIKey is OAFZODRDQDXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H69BN6/c1-93(2,3)68-50-66(51-69(56-68)94(4,5)6)67-54-90-92-91(55-67)101(82-36-20-14-30-72(82)62-27-11-8-12-28-62)89-53-64(78-49-60(58-96)41-48-87(78)99-85-39-23-17-33-75(85)76-34-18-24-40-86(76)99)44-47-80(89)95(92)79-46-43-63(52-88(79)100(90)81-35-19-13-29-71(81)61-25-9-7-10-26-61)77-57-70(45-42-65(77)59-97)98-83-37-21-15-31-73(83)74-32-16-22-38-84(74)98/h7-57H,1-6H3.

What are the key properties of 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?

4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile has a molecular weight of 1293.44 g/mol, XLogP of 22.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-3-[17-(5-carbazol-9-yl-2-cyanophenyl)-11-(3,5-ditert-butylphenyl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile is sourced from PubChem (CID 169027267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).