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

C128H127BN4 — CID 171730461

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

8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 171730461) has the molecular formula C128H127BN4 and a molecular weight of 1748.36 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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: 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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: 171730461
• Molecular Formula: C128H127BN4
• Molecular Weight: 1748.36 g/mol
• Exact Mass: 1747.12
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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(-c3cccc(-c4cccc(C(C)(C)C)c4)c3)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C128H127BN4/c1-121(2,3)90-47-35-41-82(65-90)80-39-33-43-84(63-80)104-74-96(127(19,20)21)76-106(86-45-37-49-92(67-86)123(7,8)9)119(104)132-114-78-98(130-110-55-29-25-51-100(110)101-52-26-30-56-111(101)130)59-61-108(114)129-109-62-60-99(131-112-57-31-27-53-102(112)103-54-28-32-58-113(103)131)79-115(109)133(117-72-89(71-116(132)118(117)129)88-69-94(125(13,14)15)73-95(70-88)126(16,17)18)120-105(85-44-34-40-81(64-85)83-42-36-48-91(66-83)122(4,5)6)75-97(128(22,23)24)77-107(120)87-46-38-50-93(68-87)124(10,11)12/h25-79H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,32D,51D,52D,53D,54D,55D,56D,57D,58D
• InChIKey: HONAEIIUQLIOJJ-XGTXKULQSA-N
• XLogP: 34.01
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1748.36
LogP ≤ 5	34.01
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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 171730461) is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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(-c3cccc(-c4cccc(C(C)(C)C)c4)c3)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 HONAEIIUQLIOJJ-XGTXKULQSA-N. The full InChI is InChI=1S/C128H127BN4/c1-121(2,3)90-47-35-41-82(65-90)80-39-33-43-84(63-80)104-74-96(127(19,20)21)76-106(86-45-37-49-92(67-86)123(7,8)9)119(104)132-114-78-98(130-110-55-29-25-51-100(110)101-52-26-30-56-111(101)130)59-61-108(114)129-109-62-60-99(131-112-57-31-27-53-102(112)103-54-28-32-58-113(103)131)79-115(109)133(117-72-89(71-116(132)118(117)129)88-69-94(125(13,14)15)73-95(70-88)126(16,17)18)120-105(85-44-34-40-81(64-85)83-42-36-48-91(66-83)122(4,5)6)75-97(128(22,23)24)77-107(120)87-46-38-50-93(68-87)124(10,11)12/h25-79H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,32D,51D,52D,53D,54D,55D,56D,57D,58D.

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

8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 1748.36 g/mol, XLogP of 34.01, 11 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-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 171730461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).