11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C104H92BN3O2 — CID 177067571

About 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 177067571) has the molecular formula C104H92BN3O2 and a molecular weight of 1433.75 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 177067571
• Molecular Formula: C104H92BN3O2
• Molecular Weight: 1433.75 g/mol
• Exact Mass: 1432.77
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3cccc(-c4ccccc4)c3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)c3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)c2oc3ccccc3c12
• InChI: InChI=1S/C104H92BN3O2/c1-100(2,3)71-53-70(54-72(57-71)101(4,5)6)69-46-49-83-87(56-69)107(96-78(64-34-21-17-22-35-64)61-81(103(10,11)12)98-93(96)76-41-26-29-44-91(76)109-98)89-58-73(102(7,8)9)59-90-95(89)105(83)84-50-48-74(106-85-43-28-25-40-75(85)80-55-68(47-51-86(80)106)67-39-31-38-66(52-67)63-32-19-16-20-33-63)60-88(84)108(90)97-79(65-36-23-18-24-37-65)62-82(104(13,14)15)99-94(97)77-42-27-30-45-92(77)110-99/h16-62H,1-15H3/i25D,28D,40D,43D,47D,51D,55D
• InChIKey: PACHKYOYTBEUKC-HOKCZIHCSA-N
• XLogP: 27.49
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1433.75
LogP ≤ 5	27.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 177067571) is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3cccc(-c4ccccc4)c3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)c3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)c2oc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is PACHKYOYTBEUKC-HOKCZIHCSA-N. The full InChI is InChI=1S/C104H92BN3O2/c1-100(2,3)71-53-70(54-72(57-71)101(4,5)6)69-46-49-83-87(56-69)107(96-78(64-34-21-17-22-35-64)61-81(103(10,11)12)98-93(96)76-41-26-29-44-91(76)109-98)89-58-73(102(7,8)9)59-90-95(89)105(83)84-50-48-74(106-85-43-28-25-40-75(85)80-55-68(47-51-86(80)106)67-39-31-38-66(52-67)63-32-19-16-20-33-63)60-88(84)108(90)97-79(65-36-23-18-24-37-65)62-82(104(13,14)15)99-94(97)77-42-27-30-45-92(77)110-99/h16-62H,1-15H3/i25D,28D,40D,43D,47D,51D,55D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1433.75 g/mol, XLogP of 27.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 177067571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).