11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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

C78H67BN4 — CID 171423516

About 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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

11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 171423516) has the molecular formula C78H67BN4 and a molecular weight of 1093.37 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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: 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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: 171423516
• Molecular Formula: C78H67BN4
• Molecular Weight: 1093.37 g/mol
• Exact Mass: 1092.68
• IUPAC Name: 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3ccccc3-c3cccc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccccc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C78H67BN4/c1-76(2,3)52-26-22-24-50(44-52)57-28-10-16-34-65(57)82-71-48-55(80-67-36-18-12-30-59(67)60-31-13-19-37-68(60)80)40-42-63(71)79-64-43-41-56(81-69-38-20-14-32-61(69)62-33-15-21-39-70(62)81)49-72(64)83(74-47-54(78(7,8)9)46-73(82)75(74)79)66-35-17-11-29-58(66)51-25-23-27-53(45-51)77(4,5)6/h10-49H,1-9H3/i12D,13D,14D,15D,18D,19D,20D,21D,30D,31D,32D,33D,36D,37D,38D,39D,40D,41D,42D,43D,48D,49D
• InChIKey: MWSRQDUPBXZJSE-LXBAKEISSA-N
• XLogP: 19.19
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.37
LogP ≤ 5	19.19
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-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 171423516) is 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3ccccc3-c3cccc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccccc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 MWSRQDUPBXZJSE-LXBAKEISSA-N. The full InChI is InChI=1S/C78H67BN4/c1-76(2,3)52-26-22-24-50(44-52)57-28-10-16-34-65(57)82-71-48-55(80-67-36-18-12-30-59(67)60-31-13-19-37-68(60)80)40-42-63(71)79-64-43-41-56(81-69-38-20-14-32-61(69)62-33-15-21-39-70(62)81)49-72(64)83(74-47-54(78(7,8)9)46-73(82)75(74)79)66-35-17-11-29-58(66)51-25-23-27-53(45-51)77(4,5)6/h10-49H,1-9H3/i12D,13D,14D,15D,18D,19D,20D,21D,30D,31D,32D,33D,36D,37D,38D,39D,40D,41D,42D,43D,48D,49D.

What are the key properties of 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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?

11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 1093.37 g/mol, XLogP of 19.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 171423516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).