3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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

C78H51BN4 — CID 171423573

About 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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

3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 171423573) has the molecular formula C78H51BN4 and a molecular weight of 1077.24 g/mol. Its IUPAC name is 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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: 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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: 171423573
• Molecular Formula: C78H51BN4
• Molecular Weight: 1077.24 g/mol
• Exact Mass: 1076.56
• IUPAC Name: 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccccc4)cc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C78H51BN4/c1-5-24-52(25-6-1)56-48-75-77-76(49-56)83(78-60(54-28-9-3-10-29-54)37-23-38-61(78)55-30-11-4-12-31-55)74-51-58(81-71-42-21-16-35-64(71)65-36-17-22-43-72(65)81)45-47-67(74)79(77)66-46-44-57(80-69-40-19-14-33-62(69)63-34-15-20-41-70(63)80)50-73(66)82(75)68-39-18-13-32-59(68)53-26-7-2-8-27-53/h1-51H/i14D,15D,16D,17D,19D,20D,21D,22D,33D,34D,35D,36D,40D,41D,42D,43D,44D,45D,46D,47D,50D,51D
• InChIKey: FGKKBDFGTWDQRE-YJTQUJBASA-N
• XLogP: 18.63
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.24
LogP ≤ 5	18.63
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 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 171423573) is 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccccc4)cc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccccc1-c1ccccc1.

What is the InChIKey of 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 FGKKBDFGTWDQRE-YJTQUJBASA-N. The full InChI is InChI=1S/C78H51BN4/c1-5-24-52(25-6-1)56-48-75-77-76(49-56)83(78-60(54-28-9-3-10-29-54)37-23-38-61(78)55-30-11-4-12-31-55)74-51-58(81-71-42-21-16-35-64(71)65-36-17-22-43-72(65)81)45-47-67(74)79(77)66-46-44-57(80-69-40-19-14-33-62(69)63-34-15-20-41-70(63)80)50-73(66)82(75)68-39-18-13-32-59(68)53-26-7-2-8-27-53/h1-51H/i14D,15D,16D,17D,19D,20D,21D,22D,33D,34D,35D,36D,40D,41D,42D,43D,44D,45D,46D,47D,50D,51D.

What are the key properties of 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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?

3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 1077.24 g/mol, XLogP of 18.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,16,18,19-hexadeuterio-8-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 171423573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).