14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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

C103H82BN3 — CID 171443630

About 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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

14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 171443630) has the molecular formula C103H82BN3 and a molecular weight of 1380.67 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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: 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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: 171443630
• Molecular Formula: C103H82BN3
• Molecular Weight: 1380.67 g/mol
• Exact Mass: 1379.71
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1ccc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C103H82BN3/c1-100(2,3)71-53-56-92(84(62-71)67-35-17-12-18-36-67)106-94-60-69(75-42-29-45-83-80-39-21-26-48-87(80)103(97(75)83)85-46-24-19-37-78(85)79-38-20-25-47-86(79)103)51-54-88(94)104-89-59-68(70-57-72(101(4,5)6)61-73(58-70)102(7,8)9)52-55-93(89)107(99-76(65-31-13-10-14-32-65)43-30-44-77(99)66-33-15-11-16-34-66)96-64-74(63-95(106)98(96)104)105-90-49-27-22-40-81(90)82-41-23-28-50-91(82)105/h10-64H,1-9H3/i22D,23D,27D,28D,40D,41D,49D,50D
• InChIKey: LFZCPBOPXONVCA-PKDAJSBESA-N
• XLogP: 25.44
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.67
LogP ≤ 5	25.44
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 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 171443630) is 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1ccc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 LFZCPBOPXONVCA-PKDAJSBESA-N. The full InChI is InChI=1S/C103H82BN3/c1-100(2,3)71-53-56-92(84(62-71)67-35-17-12-18-36-67)106-94-60-69(75-42-29-45-83-80-39-21-26-48-87(80)103(97(75)83)85-46-24-19-37-78(85)79-38-20-25-47-86(79)103)51-54-88(94)104-89-59-68(70-57-72(101(4,5)6)61-73(58-70)102(7,8)9)52-55-93(89)107(99-76(65-31-13-10-14-32-65)43-30-44-77(99)66-33-15-11-16-34-66)96-64-74(63-95(106)98(96)104)105-90-49-27-22-40-81(90)82-41-23-28-50-91(82)105/h10-64H,1-9H3/i22D,23D,27D,28D,40D,41D,49D,50D.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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?

14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 1380.67 g/mol, XLogP of 25.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-4-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(9,9'-spirobi[fluorene]-1'-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 171443630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).