8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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

C90H73BN4O — CID 176585951

About 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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

8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 176585951) has the molecular formula C90H73BN4O and a molecular weight of 1253.51 g/mol. Its IUPAC name is 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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: 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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: 176585951
• Molecular Formula: C90H73BN4O
• Molecular Weight: 1253.51 g/mol
• Exact Mass: 1252.69
• IUPAC Name: 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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(c1ccc(-c3ccccc3)cc1-c1ccccc1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cccc2c1oc1cc(C(C)(C)C)ccc12
• InChI: InChI=1S/C90H73BN4O/c1-88(2,3)61-40-43-70-71-33-24-38-80(87(71)96-85(70)53-61)95-82-55-65(93-77-36-22-18-31-68(77)69-32-19-23-37-78(69)93)42-45-74(82)91-73-44-41-64(92-75-34-20-16-29-66(75)67-30-17-21-35-76(67)92)54-81(73)94(79-46-39-58(56-25-12-10-13-26-56)49-72(79)57-27-14-11-15-28-57)83-50-60(51-84(95)86(83)91)59-47-62(89(4,5)6)52-63(48-59)90(7,8)9/h10-55H,1-9H3/i16D,17D,18D,19D,20D,21D,22D,23D,29D,30D,31D,32D,34D,35D,36D,37D
• InChIKey: RUGKPIRSQMWXQU-XREBTDIESA-N
• XLogP: 22.76
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.51
LogP ≤ 5	22.76
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 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 176585951) is 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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(c1ccc(-c3ccccc3)cc1-c1ccccc1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cccc2c1oc1cc(C(C)(C)C)ccc12.

What is the InChIKey of 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 RUGKPIRSQMWXQU-XREBTDIESA-N. The full InChI is InChI=1S/C90H73BN4O/c1-88(2,3)61-40-43-70-71-33-24-38-80(87(71)96-85(70)53-61)95-82-55-65(93-77-36-22-18-31-68(77)69-32-19-23-37-78(69)93)42-45-74(82)91-73-44-41-64(92-75-34-20-16-29-66(75)67-30-17-21-35-76(67)92)54-81(73)94(79-46-39-58(56-25-12-10-13-26-56)49-72(79)57-27-14-11-15-28-57)83-50-60(51-84(95)86(83)91)59-47-62(89(4,5)6)52-63(48-59)90(7,8)9/h10-55H,1-9H3/i16D,17D,18D,19D,20D,21D,22D,23D,29D,30D,31D,32D,34D,35D,36D,37D.

What are the key properties of 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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?

8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 1253.51 g/mol, XLogP of 22.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7-tert-butyldibenzofuran-4-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5,17-bis(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 176585951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).