8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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

C106H91BN4 — CID 172526587

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 172526587) has the molecular formula C106H91BN4 and a molecular weight of 1436.76 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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: 172526587
• Molecular Formula: C106H91BN4
• Molecular Weight: 1436.76 g/mol
• Exact Mass: 1435.77
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C106H91BN4/c1-103(2,3)75-51-56-92-87(61-75)88-62-76(104(4,5)6)52-57-93(88)109(92)80-53-54-89-96(67-80)111(102-85(71-40-25-16-26-41-71)65-78(106(10,11)12)66-86(102)72-42-27-17-28-43-72)98-60-74(81-47-33-49-95-99(81)82-46-31-32-48-91(82)108(95)79-44-29-18-30-45-79)59-97-100(98)107(89)90-58-73(68-34-19-13-20-35-68)50-55-94(90)110(97)101-83(69-36-21-14-22-37-69)63-77(105(7,8)9)64-84(101)70-38-23-15-24-39-70/h13-67H,1-12H3/i13D,19D,20D,34D,35D
• InChIKey: PGVHSHAJMVXUGO-QEPHVXQESA-N
• XLogP: 27.16
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1436.76
LogP ≤ 5	27.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 172526587) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 PGVHSHAJMVXUGO-QEPHVXQESA-N. The full InChI is InChI=1S/C106H91BN4/c1-103(2,3)75-51-56-92-87(61-75)88-62-76(104(4,5)6)52-57-93(88)109(92)80-53-54-89-96(67-80)111(102-85(71-40-25-16-26-41-71)65-78(106(10,11)12)66-86(102)72-42-27-17-28-43-72)98-60-74(81-47-33-49-95-99(81)82-46-31-32-48-91(82)108(95)79-44-29-18-30-45-79)59-97-100(98)107(89)90-58-73(68-34-19-13-20-35-68)50-55-94(90)110(97)101-83(69-36-21-14-22-37-69)63-77(105(7,8)9)64-84(101)70-38-23-15-24-39-70/h13-67H,1-12H3/i13D,19D,20D,34D,35D.

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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 1436.76 g/mol, XLogP of 27.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-11-(9-phenylcarbazol-4-yl)-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 172526587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).