6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile

C86H65BN6 — CID 174169592

About 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile

6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile (PubChem CID 174169592) has the molecular formula C86H65BN6 and a molecular weight of 1193.32 g/mol. Its IUPAC name is 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile
• PubChem CID: 174169592
• Molecular Formula: C86H65BN6
• Molecular Weight: 1193.32 g/mol
• Exact Mass: 1192.54
• IUPAC Name: 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5cccc(-n6c7ccc(C#N)cc7c7cc(C(C)(C)C)ccc76)n5)ccc4N(c4ccccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C86H65BN6/c1-85(2,3)61-40-45-76(67(50-61)58-27-14-9-15-28-58)92-79-43-38-59(56-23-10-7-11-24-56)48-70(79)87-71-49-60(72-32-22-36-83(89-72)93-77-42-37-55(54-88)47-68(77)69-51-62(86(4,5)6)41-46-78(69)93)39-44-80(71)91(73-33-19-16-29-64(73)57-25-12-8-13-26-57)81-52-63(53-82(92)84(81)87)90-74-34-20-17-30-65(74)66-31-18-21-35-75(66)90/h7-53H,1-6H3
• InChIKey: LLKHBENWEDSWGZ-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 53.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.32
LogP ≤ 5	20.49
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 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile?

The IUPAC name of 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile (CID 174169592) is 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile.

What is the SMILES notation for 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile?

The canonical SMILES for 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile is CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5cccc(-n6c7ccc(C#N)cc7c7cc(C(C)(C)C)ccc76)n5)ccc4N(c4ccccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile?

The InChIKey is LLKHBENWEDSWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H65BN6/c1-85(2,3)61-40-45-76(67(50-61)58-27-14-9-15-28-58)92-79-43-38-59(56-23-10-7-11-24-56)48-70(79)87-71-49-60(72-32-22-36-83(89-72)93-77-42-37-55(54-88)47-68(77)69-51-62(86(4,5)6)41-46-78(69)93)39-44-80(71)91(73-33-19-16-29-64(73)57-25-12-8-13-26-57)81-52-63(53-82(92)84(81)87)90-74-34-20-17-30-65(74)66-31-18-21-35-75(66)90/h7-53H,1-6H3.

What are the key properties of 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile?

6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile has a molecular weight of 1193.32 g/mol, XLogP of 20.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile is sourced from PubChem (CID 174169592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).