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

C79H52BN3 — CID 169076928

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

8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 169076928) has the molecular formula C79H52BN3 and a molecular weight of 1070.22 g/mol. Its IUPAC name is 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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: 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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: 169076928
• Molecular Formula: C79H52BN3
• Molecular Weight: 1070.22 g/mol
• Exact Mass: 1069.53
• IUPAC Name: 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C79H52BN3/c1-6-25-53(26-7-1)56-49-68-77-76(50-56)83(78-61(54-27-8-2-9-28-54)39-24-40-62(78)55-29-10-3-11-30-55)75-52-60(82-73-43-22-18-37-65(73)66-38-19-23-44-74(66)82)46-48-70(75)80(77)69-47-45-59(81-71-41-20-16-35-63(71)64-36-17-21-42-72(64)81)51-67(69)79(68,57-31-12-4-13-32-57)58-33-14-5-15-34-58/h1-52H/i16D,17D,18D,19D,20D,21D,22D,23D,35D,36D,37D,38D,41D,42D,43D,44D
• InChIKey: YWQOFSHDXORJML-AMJZHOOWSA-N
• XLogP: 17.88
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.22
LogP ≤ 5	17.88
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 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 169076928) is 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1C3(c1ccccc1)c1ccccc1.

What is the InChIKey of 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 YWQOFSHDXORJML-AMJZHOOWSA-N. The full InChI is InChI=1S/C79H52BN3/c1-6-25-53(26-7-1)56-49-68-77-76(50-56)83(78-61(54-27-8-2-9-28-54)39-24-40-62(78)55-29-10-3-11-30-55)75-52-60(82-73-43-22-18-37-65(73)66-38-19-23-44-74(66)82)46-48-70(75)80(77)69-47-45-59(81-71-41-20-16-35-63(71)64-36-17-21-42-72(64)81)51-67(69)79(68,57-31-12-4-13-32-57)58-33-14-5-15-34-58/h1-52H/i16D,17D,18D,19D,20D,21D,22D,23D,35D,36D,37D,38D,41D,42D,43D,44D.

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

8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 1070.22 g/mol, XLogP of 17.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11,14,14-triphenyl-8-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 169076928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).