8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene

C122H122BN5 — CID 172503732

About 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene

8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 172503732) has the molecular formula C122H122BN5 and a molecular weight of 1685.26 g/mol. Its IUPAC name is 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 172503732
• Molecular Formula: C122H122BN5
• Molecular Weight: 1685.26 g/mol
• Exact Mass: 1684.08
• IUPAC Name: 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),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)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)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)cccc1-c1c(C(C)(C)C)cccc1C(C)(C)C
• InChI: InChI=1S/C122H122BN5/c1-115(2,3)78-54-50-75(51-55-78)87-40-33-42-89(77-66-82(119(13,14)15)68-83(67-77)120(16,17)18)113(87)127-107-71-84(124-101-46-29-25-36-90(101)91-37-26-30-47-102(91)124)60-62-99(107)123-100-63-61-85(125-103-48-31-27-38-92(103)93-39-28-32-49-104(93)125)72-108(100)128(110-74-86(73-109(127)112(110)123)126-105-64-58-80(117(7,8)9)69-95(105)96-70-81(118(10,11)12)59-65-106(96)126)114-88(76-52-56-79(57-53-76)116(4,5)6)41-34-43-94(114)111-97(121(19,20)21)44-35-45-98(111)122(22,23)24/h25-74H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,32D,36D,37D,38D,39D,46D,47D,48D,49D
• InChIKey: QDAPYFDAUOTENC-BPCVMKKISA-N
• XLogP: 32.11
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1685.26
LogP ≤ 5	32.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 172503732) is 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),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)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)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)cccc1-c1c(C(C)(C)C)cccc1C(C)(C)C.

What is the InChIKey of 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is QDAPYFDAUOTENC-BPCVMKKISA-N. The full InChI is InChI=1S/C122H122BN5/c1-115(2,3)78-54-50-75(51-55-78)87-40-33-42-89(77-66-82(119(13,14)15)68-83(67-77)120(16,17)18)113(87)127-107-71-84(124-101-46-29-25-36-90(101)91-37-26-30-47-102(91)124)60-62-99(107)123-100-63-61-85(125-103-48-31-27-38-92(103)93-39-28-32-49-104(93)125)72-108(100)128(110-74-86(73-109(127)112(110)123)126-105-64-58-80(117(7,8)9)69-95(105)96-70-81(118(10,11)12)59-65-106(96)126)114-88(76-52-56-79(57-53-76)116(4,5)6)41-34-43-94(114)111-97(121(19,20)21)44-35-45-98(111)122(22,23)24/h25-74H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,32D,36D,37D,38D,39D,46D,47D,48D,49D.

What are the key properties of 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1685.26 g/mol, XLogP of 32.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 172503732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).