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

C104H77BN4O — CID 169283507

About 11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 169283507) has the molecular formula C104H77BN4O and a molecular weight of 1417.65 g/mol. Its IUPAC name is 11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 169283507
• Molecular Formula: C104H77BN4O
• Molecular Weight: 1417.65 g/mol
• Exact Mass: 1416.67
• IUPAC Name: 11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3cc(-n4c5ccccc5c5ccccc54)c4oc5ccccc5c4c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C104H77BN4O/c1-103(2,3)74-57-71(58-75(64-74)104(4,5)6)70-53-55-87-93(60-70)108(100-77(66-31-11-7-12-32-66)44-29-45-78(100)67-33-13-8-14-34-67)95-61-73(72-59-86-85-43-23-28-52-98(85)110-102(86)97(63-72)107-91-50-26-21-41-83(91)84-42-22-27-51-92(84)107)62-96-99(95)105(87)88-56-54-76(106-89-48-24-19-39-81(89)82-40-20-25-49-90(82)106)65-94(88)109(96)101-79(68-35-15-9-16-36-68)46-30-47-80(101)69-37-17-10-18-38-69/h7-65H,1-6H3/i19D,20D,24D,25D,39D,40D,48D,49D
• InChIKey: ZFCVFYOLCNJYOU-KOZCQYIFSA-N
• XLogP: 26.46
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1417.65
LogP ≤ 5	26.46
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-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 169283507) is 11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3cc(-n4c5ccccc5c5ccccc54)c4oc5ccccc5c4c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 ZFCVFYOLCNJYOU-KOZCQYIFSA-N. The full InChI is InChI=1S/C104H77BN4O/c1-103(2,3)74-57-71(58-75(64-74)104(4,5)6)70-53-55-87-93(60-70)108(100-77(66-31-11-7-12-32-66)44-29-45-78(100)67-33-13-8-14-34-67)95-61-73(72-59-86-85-43-23-28-52-98(85)110-102(86)97(63-72)107-91-50-26-21-41-83(91)84-42-22-27-51-92(84)107)62-96-99(95)105(87)88-56-54-76(106-89-48-24-19-39-81(89)82-40-20-25-49-90(82)106)65-94(88)109(96)101-79(68-35-15-9-16-36-68)46-30-47-80(101)69-37-17-10-18-38-69/h7-65H,1-6H3/i19D,20D,24D,25D,39D,40D,48D,49D.

What are the key properties of 11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 1417.65 g/mol, XLogP of 26.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 169283507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).