6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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

C111H88BN9 — CID 174169618

About 6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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 174169618) has the molecular formula C111H88BN9 and a molecular weight of 1558.80 g/mol. Its IUPAC name is 6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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: 174169618
• Molecular Formula: C111H88BN9
• Molecular Weight: 1558.80 g/mol
• Exact Mass: 1557.73
• IUPAC Name: 6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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)c1ccc(-c2cc(-c3ccc4c(c3)B3c5cc(-c6cccc(-n7c8ccc(C#N)cc8c8cc(C(C)(C)C)ccc87)n6)ccc5N(c5ccccc5-c5ccccc5)c5cc(-n6c7ccccc7c7ccccc76)cc(c53)N4c3ccc(C(C)(C)C)cc3-c3ccccc3)nc(-n3c4ccc(C#N)cc4c4cc(C(C)(C)C)ccc43)c2)cc1
• InChI: InChI=1S/C111H88BN9/c1-68(2)71-39-41-72(42-40-71)77-59-93(116-107(60-77)121-99-49-38-70(67-114)56-87(99)89-63-80(111(9,10)11)47-54-101(89)121)76-44-51-103-91(58-76)112-90-57-75(92-32-24-36-106(115-92)120-98-48-37-69(66-113)55-86(98)88-62-79(110(6,7)8)46-53-100(88)120)43-50-102(90)118(94-33-21-18-29-82(94)73-25-14-12-15-26-73)104-64-81(117-95-34-22-19-30-83(95)84-31-20-23-35-96(84)117)65-105(108(104)112)119(103)97-52-45-78(109(3,4)5)61-85(97)74-27-16-13-17-28-74/h12-65,68H,1-11H3
• InChIKey: YAFULXIJLDOYJP-UHFFFAOYSA-N
• XLogP: 26.94
• TPSA: 94.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1558.80
LogP ≤ 5	26.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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 174169618) is 6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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)c1ccc(-c2cc(-c3ccc4c(c3)B3c5cc(-c6cccc(-n7c8ccc(C#N)cc8c8cc(C(C)(C)C)ccc87)n6)ccc5N(c5ccccc5-c5ccccc5)c5cc(-n6c7ccccc7c7ccccc76)cc(c53)N4c3ccc(C(C)(C)C)cc3-c3ccccc3)nc(-n3c4ccc(C#N)cc4c4cc(C(C)(C)C)ccc43)c2)cc1.

What is the InChIKey of 6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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 YAFULXIJLDOYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H88BN9/c1-68(2)71-39-41-72(42-40-71)77-59-93(116-107(60-77)121-99-49-38-70(67-114)56-87(99)89-63-80(111(9,10)11)47-54-101(89)121)76-44-51-103-91(58-76)112-90-57-75(92-32-24-36-106(115-92)120-98-48-37-69(66-113)55-86(98)88-62-79(110(6,7)8)46-53-100(88)120)43-50-102(90)118(94-33-21-18-29-82(94)73-25-14-12-15-26-73)104-64-81(117-95-34-22-19-30-83(95)84-31-20-23-35-96(84)117)65-105(108(104)112)119(103)97-52-45-78(109(3,4)5)61-85(97)74-27-16-13-17-28-74/h12-65,68H,1-11H3.

What are the key properties of 6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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 1558.80 g/mol, XLogP of 26.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-[6-[18-[6-(3-tert-butyl-6-cyanocarbazol-9-yl)-4-(4-propan-2-ylphenyl)-2-pyridinyl]-14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-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 174169618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).