8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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

C121H113BN2 — CID 171443800

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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 171443800) has the molecular formula C121H113BN2 and a molecular weight of 1611.09 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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: 171443800
• Molecular Formula: C121H113BN2
• Molecular Weight: 1611.09 g/mol
• Exact Mass: 1609.93
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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(-c5cccc6c5C(c5ccccc5)(c5ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc5)c5ccccc5-6)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C121H113BN2/c1-115(2,3)91-64-86(65-92(72-91)116(4,5)6)79-56-60-90(61-57-79)121(89-50-35-24-36-51-89)104-55-38-37-52-98(104)99-54-39-53-97(111(99)121)85-58-62-105-108(69-85)124(114-102(82-46-31-22-32-47-82)76-96(120(16,17)18)77-103(114)83-48-33-23-34-49-83)110-71-88(87-66-93(117(7,8)9)73-94(67-87)118(10,11)12)70-109-112(110)122(105)106-68-84(78-40-25-19-26-41-78)59-63-107(106)123(109)113-100(80-42-27-20-28-43-80)74-95(119(13,14)15)75-101(113)81-44-29-21-30-45-81/h19-77H,1-18H3/i19D,25D,26D,40D,41D
• InChIKey: BJCPNVBHTJTGGY-RHPJJJPUSA-N
• XLogP: 31.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1611.09
LogP ≤ 5	31.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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 171443800) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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(-c5cccc6c5C(c5ccccc5)(c5ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc5)c5ccccc5-6)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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 BJCPNVBHTJTGGY-RHPJJJPUSA-N. The full InChI is InChI=1S/C121H113BN2/c1-115(2,3)91-64-86(65-92(72-91)116(4,5)6)79-56-60-90(61-57-79)121(89-50-35-24-36-51-89)104-55-38-37-52-98(104)99-54-39-53-97(111(99)121)85-58-62-105-108(69-85)124(114-102(82-46-31-22-32-47-82)76-96(120(16,17)18)77-103(114)83-48-33-23-34-49-83)110-71-88(87-66-93(117(7,8)9)73-94(67-87)118(10,11)12)70-109-112(110)122(105)106-68-84(78-40-25-19-26-41-78)59-63-107(106)123(109)113-100(80-42-27-20-28-43-80)74-95(119(13,14)15)75-101(113)81-44-29-21-30-45-81/h19-77H,1-18H3/i19D,25D,26D,40D,41D.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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 1611.09 g/mol, XLogP of 31.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-[9-[4-(3,5-ditert-butylphenyl)phenyl]-9-phenylfluoren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-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 171443800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).