11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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

C79H51BN2O — CID 171443709

About 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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

11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 171443709) has the molecular formula C79H51BN2O and a molecular weight of 1078.24 g/mol. Its IUPAC name is 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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: 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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: 171443709
• Molecular Formula: C79H51BN2O
• Molecular Weight: 1078.24 g/mol
• Exact Mass: 1077.55
• IUPAC Name: 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4cccc5c4C(c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4-5)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2O4)c([2H])c1[2H]
• InChI: InChI=1S/C79H51BN2O/c1-6-24-52(25-7-1)55-44-46-68-72(48-55)82(78-61(53-26-8-2-9-27-53)38-23-39-62(78)54-28-10-3-11-29-54)73-49-56(60-37-22-40-66-63-34-16-19-41-67(63)79(76(60)66,57-30-12-4-13-31-57)58-32-14-5-15-33-58)50-75-77(73)80(68)69-47-45-59(51-74(69)83-75)81-70-42-20-17-35-64(70)65-36-18-21-43-71(65)81/h1-51H/i1D,4D,5D,6D,7D,12D,13D,14D,15D,17D,18D,20D,21D,24D,25D,30D,31D,32D,33D,35D,36D,42D,43D
• InChIKey: KQRFFSDDEOGGHO-DFPNAMGTSA-N
• XLogP: 18.22
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.24
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 171443709) is 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4cccc5c4C(c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4-5)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2O4)c([2H])c1[2H].

What is the InChIKey of 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 KQRFFSDDEOGGHO-DFPNAMGTSA-N. The full InChI is InChI=1S/C79H51BN2O/c1-6-24-52(25-7-1)55-44-46-68-72(48-55)82(78-61(53-26-8-2-9-27-53)38-23-39-62(78)54-28-10-3-11-29-54)73-49-56(60-37-22-40-66-63-34-16-19-41-67(63)79(76(60)66,57-30-12-4-13-31-57)58-32-14-5-15-33-58)50-75-77(73)80(68)69-47-45-59(51-74(69)83-75)81-70-42-20-17-35-64(70)65-36-18-21-43-71(65)81/h1-51H/i1D,4D,5D,6D,7D,12D,13D,14D,15D,17D,18D,20D,21D,24D,25D,30D,31D,32D,33D,35D,36D,42D,43D.

What are the key properties of 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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?

11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 1078.24 g/mol, XLogP of 18.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-14-(2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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 171443709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).