5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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

C102H68BN3 — CID 169076608

About 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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

5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 169076608) has the molecular formula C102H68BN3 and a molecular weight of 1350.52 g/mol. Its IUPAC name is 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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: 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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: 169076608
• Molecular Formula: C102H68BN3
• Molecular Weight: 1350.52 g/mol
• Exact Mass: 1349.58
• IUPAC Name: 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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([2H])c2c(c1[2H])c1ccccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc1B3c1ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C102H68BN3/c1-9-33-69(34-10-1)80-51-29-52-81(70-35-11-2-12-36-70)98(80)77-61-63-90-94(65-77)105(101-84(73-41-17-5-18-42-73)55-31-56-85(101)74-43-19-6-20-44-74)96-67-79(104-92-59-27-25-49-88(92)89-50-26-28-60-93(89)104)68-97-100(96)103(90)91-64-62-78(99-82(71-37-13-3-14-38-71)53-30-54-83(99)72-39-15-4-16-40-72)66-95(91)106(97)102-86(75-45-21-7-22-46-75)57-32-58-87(102)76-47-23-8-24-48-76/h1-68H/i25D,27D,49D,59D
• InChIKey: SCISLWFGSFNYMX-LXGAZJIBSA-N
• XLogP: 25.54
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1350.52
LogP ≤ 5	25.54
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 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 169076608) is 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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([2H])c2c(c1[2H])c1ccccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc1B3c1ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 SCISLWFGSFNYMX-LXGAZJIBSA-N. The full InChI is InChI=1S/C102H68BN3/c1-9-33-69(34-10-1)80-51-29-52-81(70-35-11-2-12-36-70)98(80)77-61-63-90-94(65-77)105(101-84(73-41-17-5-18-42-73)55-31-56-85(101)74-43-19-6-20-44-74)96-67-79(104-92-59-27-25-49-88(92)89-50-26-28-60-93(89)104)68-97-100(96)103(90)91-64-62-78(99-82(71-37-13-3-14-38-71)53-30-54-83(99)72-39-15-4-16-40-72)66-95(91)106(97)102-86(75-45-21-7-22-46-75)57-32-58-87(102)76-47-23-8-24-48-76/h1-68H/i25D,27D,49D,59D.

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

5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 1350.52 g/mol, XLogP of 25.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,14,17-tetrakis(2,6-diphenylphenyl)-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-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 169076608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).