8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene

C94H81BN4O — CID 171423604

About 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171423604) has the molecular formula C94H81BN4O and a molecular weight of 1312.64 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171423604
• Molecular Formula: C94H81BN4O
• Molecular Weight: 1312.64 g/mol
• Exact Mass: 1311.77
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3ccc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C94H81BN4O/c1-91(2,3)62-27-23-25-59(49-62)73-54-64(93(7,8)9)40-46-82(73)98-84-56-66(96-78-34-18-13-29-68(78)69-30-14-19-35-79(69)96)42-44-76(84)95-77-45-43-67(97-80-36-20-15-31-70(80)71-32-16-21-37-81(71)97)57-85(77)99(83-47-41-65(94(10,11)12)55-74(83)60-26-24-28-63(50-60)92(4,5)6)87-53-61(52-86(98)90(87)95)58-39-48-89-75(51-58)72-33-17-22-38-88(72)100-89/h13-57H,1-12H3/i13D,14D,15D,16D,18D,19D,20D,21D,29D,30D,31D,32D,34D,35D,36D,37D,42D,44D,45D
• InChIKey: FCPSMIOPTOOARP-KNQBANHOSA-N
• XLogP: 24.05
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.64
LogP ≤ 5	24.05
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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171423604) is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3ccc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is FCPSMIOPTOOARP-KNQBANHOSA-N. The full InChI is InChI=1S/C94H81BN4O/c1-91(2,3)62-27-23-25-59(49-62)73-54-64(93(7,8)9)40-46-82(73)98-84-56-66(96-78-34-18-13-29-68(78)69-30-14-19-35-79(69)96)42-44-76(84)95-77-45-43-67(97-80-36-20-15-31-70(80)71-32-16-21-37-81(71)97)57-85(77)99(83-47-41-65(94(10,11)12)55-74(83)60-26-24-28-63(50-60)92(4,5)6)87-53-61(52-86(98)90(87)95)58-39-48-89-75(51-58)72-33-17-22-38-88(72)100-89/h13-57H,1-12H3/i13D,14D,15D,16D,18D,19D,20D,21D,29D,30D,31D,32D,34D,35D,36D,37D,42D,44D,45D.

What are the key properties of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1312.64 g/mol, XLogP of 24.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171423604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).