5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene

C82H75BN4 — CID 167401575

About 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene

5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 167401575) has the molecular formula C82H75BN4 and a molecular weight of 1135.39 g/mol. Its IUPAC name is 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 167401575
• Molecular Formula: C82H75BN4
• Molecular Weight: 1135.39 g/mol
• Exact Mass: 1134.66
• IUPAC Name: 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),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(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1)c1cccc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)cc1N3c1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C82H75BN4/c1-79(2,3)56-43-54(44-57(48-56)80(4,5)6)52-35-37-60(38-36-52)84-74-33-22-34-75-78(74)83(68-41-39-62(50-76(68)84)85-70-29-17-13-25-64(70)65-26-14-18-30-71(65)85)69-42-40-63(86-72-31-19-15-27-66(72)67-28-16-20-32-73(67)86)51-77(69)87(75)61-24-21-23-53(47-61)55-45-58(81(7,8)9)49-59(46-55)82(10,11)12/h13-51H,1-12H3/i13D,14D,17D,18D,25D,26D,29D,30D
• InChIKey: PDICVIWCRUHBQM-KUVAPQNLSA-N
• XLogP: 20.49
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.39
LogP ≤ 5	20.49
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 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 167401575) is 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),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(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1)c1cccc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)cc1N3c1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.

What is the InChIKey of 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is PDICVIWCRUHBQM-KUVAPQNLSA-N. The full InChI is InChI=1S/C82H75BN4/c1-79(2,3)56-43-54(44-57(48-56)80(4,5)6)52-35-37-60(38-36-52)84-74-33-22-34-75-78(74)83(68-41-39-62(50-76(68)84)85-70-29-17-13-25-64(70)65-26-14-18-30-71(65)85)69-42-40-63(86-72-31-19-15-27-66(72)67-28-16-20-32-73(67)86)51-77(69)87(75)61-24-21-23-53(47-61)55-45-58(81(7,8)9)49-59(46-55)82(10,11)12/h13-51H,1-12H3/i13D,14D,17D,18D,25D,26D,29D,30D.

What are the key properties of 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene?

5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1135.39 g/mol, XLogP of 20.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 167401575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).