11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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

C94H66BN3O — CID 168725752

About 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 168725752) has the molecular formula C94H66BN3O and a molecular weight of 1272.44 g/mol. Its IUPAC name is 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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: 168725752
• Molecular Formula: C94H66BN3O
• Molecular Weight: 1272.44 g/mol
• Exact Mass: 1271.58
• IUPAC Name: 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2ccc4oc5ccccc5c4c2)cc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C94H66BN3O/c1-94(2,3)71-58-87-91-88(59-71)98(93-78(65-36-18-8-19-37-65)55-70(62-30-12-5-13-31-62)56-79(93)66-38-20-9-21-39-66)86-60-72(96-83-43-25-22-40-73(83)74-41-23-26-44-84(74)96)48-50-82(86)95(91)81-49-46-68(67-47-51-90-80(52-67)75-42-24-27-45-89(75)99-90)57-85(81)97(87)92-76(63-32-14-6-15-33-63)53-69(61-28-10-4-11-29-61)54-77(92)64-34-16-7-17-35-64/h4-60H,1-3H3/i22D,23D,25D,26D,40D,41D,43D,44D
• InChIKey: VXJOZLGHUDXYCF-DWPULLMASA-N
• XLogP: 23.73
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.44
LogP ≤ 5	23.73
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 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 168725752) is 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2ccc4oc5ccccc5c4c2)cc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 VXJOZLGHUDXYCF-DWPULLMASA-N. The full InChI is InChI=1S/C94H66BN3O/c1-94(2,3)71-58-87-91-88(59-71)98(93-78(65-36-18-8-19-37-65)55-70(62-30-12-5-13-31-62)56-79(93)66-38-20-9-21-39-66)86-60-72(96-83-43-25-22-40-73(83)74-41-23-26-44-84(74)96)48-50-82(86)95(91)81-49-46-68(67-47-51-90-80(52-67)75-42-24-27-45-89(75)99-90)57-85(81)97(87)92-76(63-32-14-6-15-33-63)53-69(61-28-10-4-11-29-61)54-77(92)64-34-16-7-17-35-64/h4-60H,1-3H3/i22D,23D,25D,26D,40D,41D,43D,44D.

What are the key properties of 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 1272.44 g/mol, XLogP of 23.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 168725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).