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

C85H72BNO — CID 171443459

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

4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 171443459) has the molecular formula C85H72BNO and a molecular weight of 1149.42 g/mol. Its IUPAC name is 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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: 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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: 171443459
• Molecular Formula: C85H72BNO
• Molecular Weight: 1149.42 g/mol
• Exact Mass: 1148.66
• IUPAC Name: 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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])c(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc2B4c2cc(-c4cccc5c4C(c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4-5)ccc2O3)c([2H])c1[2H]
• InChI: InChI=1S/C85H72BNO/c1-82(2,3)64-46-60(47-65(52-64)83(4,5)6)58-42-44-73-75(49-58)87(81-70(56-30-17-11-18-31-56)53-66(84(7,8)9)54-71(81)57-32-19-12-20-33-57)76-50-61(55-28-15-10-16-29-55)51-78-80(76)86(73)74-48-59(43-45-77(74)88-78)67-39-27-40-69-68-38-25-26-41-72(68)85(79(67)69,62-34-21-13-22-35-62)63-36-23-14-24-37-63/h10-54H,1-9H3/i10D,13D,14D,15D,16D,21D,22D,23D,24D,28D,29D,34D,35D,36D,37D
• InChIKey: PCELOLZTIPIIBW-KDYLMTEWSA-N
• XLogP: 20.68
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.42
LogP ≤ 5	20.68
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 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 171443459) is 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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])c(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc2B4c2cc(-c4cccc5c4C(c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4-5)ccc2O3)c([2H])c1[2H].

What is the InChIKey of 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 PCELOLZTIPIIBW-KDYLMTEWSA-N. The full InChI is InChI=1S/C85H72BNO/c1-82(2,3)64-46-60(47-65(52-64)83(4,5)6)58-42-44-73-75(49-58)87(81-70(56-30-17-11-18-31-56)53-66(84(7,8)9)54-71(81)57-32-19-12-20-33-57)76-50-61(55-28-15-10-16-29-55)51-78-80(76)86(73)74-48-59(43-45-77(74)88-78)67-39-27-40-69-68-38-25-26-41-72(68)85(79(67)69,62-34-21-13-22-35-62)63-36-23-14-24-37-63/h10-54H,1-9H3/i10D,13D,14D,15D,16D,21D,22D,23D,24D,28D,29D,34D,35D,36D,37D.

What are the key properties of 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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?

4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 1149.42 g/mol, XLogP of 20.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8-oxa-14-aza-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 171443459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).