14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene

C114H89BN6 — CID 174136798

About 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene

14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene (PubChem CID 174136798) has the molecular formula C114H89BN6 and a molecular weight of 1553.82 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene
• PubChem CID: 174136798
• Molecular Formula: C114H89BN6
• Molecular Weight: 1553.82 g/mol
• Exact Mass: 1552.72
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C114H89BN6/c1-112(2,3)78-50-57-103-93(63-78)94-64-79(113(4,5)6)51-58-104(94)118(103)83-53-56-97-107(69-83)121(111-91(74-36-18-12-19-37-74)65-80(114(7,8)9)66-92(111)75-38-20-13-21-39-75)109-71-85(119-102-49-31-26-44-90(102)95-67-81(54-59-105(95)119)116-98-45-27-22-40-86(98)87-41-23-28-46-99(87)116)70-108-110(109)115(97)96-55-52-82(117-100-47-29-24-42-88(100)89-43-25-30-48-101(89)117)68-106(96)120(108)84-61-76(72-32-14-10-15-33-72)60-77(62-84)73-34-16-11-17-35-73/h10-71H,1-9H3
• InChIKey: NKPURSMUAQBSHE-UHFFFAOYSA-N
• XLogP: 28.72
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1553.82
LogP ≤ 5	28.72
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 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene?

The IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene (CID 174136798) is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene?

The InChIKey is NKPURSMUAQBSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H89BN6/c1-112(2,3)78-50-57-103-93(63-78)94-64-79(113(4,5)6)51-58-104(94)118(103)83-53-56-97-107(69-83)121(111-91(74-36-18-12-19-37-74)65-80(114(7,8)9)66-92(111)75-38-20-13-21-39-75)109-71-85(119-102-49-31-26-44-90(102)95-67-81(54-59-105(95)119)116-98-45-27-22-40-86(98)87-41-23-28-46-99(87)116)70-108-110(109)115(97)96-55-52-82(117-100-47-29-24-42-88(100)89-43-25-30-48-101(89)117)68-106(96)120(108)84-61-76(72-32-14-10-15-33-72)60-77(62-84)73-34-16-11-17-35-73/h10-71H,1-9H3.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene?

14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene has a molecular weight of 1553.82 g/mol, XLogP of 28.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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-nonaene is sourced from PubChem (CID 174136798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).