11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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

C110H115BN4 — CID 172503777

About 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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

11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 172503777) has the molecular formula C110H115BN4 and a molecular weight of 1520.07 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: 172503777
• Molecular Formula: C110H115BN4
• Molecular Weight: 1520.07 g/mol
• Exact Mass: 1519.02
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc1-c1ccccc1C(C)(C)C)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1c(C(C)(C)C)cccc1C(C)(C)C
• InChI: InChI=1S/C110H115BN4/c1-103(2,3)70-52-48-68(49-53-70)82-60-72(105(7,8)9)62-84(77-36-25-30-41-86(77)108(16,17)18)101(82)114-95-66-75(112-91-44-31-26-37-78(91)79-38-27-32-45-92(79)112)56-58-89(95)111-90-59-57-76(113-93-46-33-28-39-80(93)81-40-29-34-47-94(81)113)67-96(90)115(98-65-74(107(13,14)15)64-97(114)100(98)111)102-83(69-50-54-71(55-51-69)104(4,5)6)61-73(106(10,11)12)63-85(102)99-87(109(19,20)21)42-35-43-88(99)110(22,23)24/h25-67H,1-24H3/i26D,27D,28D,29D,31D,32D,33D,34D,37D,38D,39D,40D,44D,45D,46D,47D
• InChIKey: QGWBGVLABKYRES-MNLGCWEJSA-N
• XLogP: 29.01
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1520.07
LogP ≤ 5	29.01
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 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 172503777) is 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc1-c1ccccc1C(C)(C)C)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1c(C(C)(C)C)cccc1C(C)(C)C.

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 QGWBGVLABKYRES-MNLGCWEJSA-N. The full InChI is InChI=1S/C110H115BN4/c1-103(2,3)70-52-48-68(49-53-70)82-60-72(105(7,8)9)62-84(77-36-25-30-41-86(77)108(16,17)18)101(82)114-95-66-75(112-91-44-31-26-37-78(91)79-38-27-32-45-92(79)112)56-58-89(95)111-90-59-57-76(113-93-46-33-28-39-80(93)81-40-29-34-47-94(81)113)67-96(90)115(98-65-74(107(13,14)15)64-97(114)100(98)111)102-83(69-50-54-71(55-51-69)104(4,5)6)61-73(106(10,11)12)63-85(102)99-87(109(19,20)21)42-35-43-88(99)110(22,23)24/h25-67H,1-24H3/i26D,27D,28D,29D,31D,32D,33D,34D,37D,38D,39D,40D,44D,45D,46D,47D.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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?

11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 1520.07 g/mol, XLogP of 29.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 172503777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).