4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile

C113H109BN6 — CID 176649507

About 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile

4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile (PubChem CID 176649507) has the molecular formula C113H109BN6 and a molecular weight of 1561.97 g/mol. Its IUPAC name is 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile
• PubChem CID: 176649507
• Molecular Formula: C113H109BN6
• Molecular Weight: 1561.97 g/mol
• Exact Mass: 1560.88
• IUPAC Name: 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile
• SMILES: CC(C)(C)c1cccc(-c2cc(-c3ccccc3)cc(N3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5N(c5ccc(C#N)c(-n6c7ccccc7c7ccccc76)c5)c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc3c54)c2)c1
• InChI: InChI=1S/C113H109BN6/c1-107(2,3)76-33-29-32-70(53-76)73-52-72(69-30-23-22-24-31-69)56-86(57-73)119-103-67-85(117-99-50-41-79(110(10,11)12)63-91(99)92-64-80(111(13,14)15)42-51-100(92)117)45-47-94(103)114-93-46-44-84(116-97-48-39-77(108(4,5)6)61-89(97)90-62-78(109(7,8)9)40-49-98(90)116)66-102(93)118(104-58-75(59-105(119)106(104)114)74-54-81(112(16,17)18)60-82(55-74)113(19,20)21)83-43-38-71(68-115)101(65-83)120-95-36-27-25-34-87(95)88-35-26-28-37-96(88)120/h22-67H,1-21H3
• InChIKey: ZJKPCVSRJRHYQF-UHFFFAOYSA-N
• XLogP: 29.02
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1561.97
LogP ≤ 5	29.02
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-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile?

The IUPAC name of 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile (CID 176649507) is 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile?

The canonical SMILES for 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile is CC(C)(C)c1cccc(-c2cc(-c3ccccc3)cc(N3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5N(c5ccc(C#N)c(-n6c7ccccc7c7ccccc76)c5)c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc3c54)c2)c1.

What is the InChIKey of 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile?

The InChIKey is ZJKPCVSRJRHYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H109BN6/c1-107(2,3)76-33-29-32-70(53-76)73-52-72(69-30-23-22-24-31-69)56-86(57-73)119-103-67-85(117-99-50-41-79(110(10,11)12)63-91(99)92-64-80(111(13,14)15)42-51-100(92)117)45-47-94(103)114-93-46-44-84(116-97-48-39-77(108(4,5)6)61-89(97)90-62-78(109(7,8)9)40-49-98(90)116)66-102(93)118(104-58-75(59-105(119)106(104)114)74-54-81(112(16,17)18)60-82(55-74)113(19,20)21)83-43-38-71(68-115)101(65-83)120-95-36-27-25-34-87(95)88-35-26-28-37-96(88)120/h22-67H,1-21H3.

What are the key properties of 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile?

4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 1561.97 g/mol, XLogP of 29.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14-[3-(3-tert-butylphenyl)-5-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).