11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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

C84H71BN4 — CID 167401872

About 11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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 167401872) has the molecular formula C84H71BN4 and a molecular weight of 1162.42 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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: 167401872
• Molecular Formula: C84H71BN4
• Molecular Weight: 1162.42 g/mol
• Exact Mass: 1161.67
• IUPAC Name: 11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n(-c3ccc4c(c3)N(c3ccccc3-c3ccccc3)c3cc(-c5ccc(C(C)(C)C)cc5)cc5c3B4c3ccc(-n4c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c64)cc3N5c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)c2c1[2H]
• InChI: InChI=1S/C84H71BN4/c1-82(2,3)59-39-35-54(36-40-59)58-49-79-81-80(50-58)89(72-30-18-13-25-65(72)56-23-11-10-12-24-56)78-53-64(88-75-33-21-16-28-68(75)69-29-17-22-34-76(69)88)44-46-71(78)85(81)70-45-43-63(87-73-31-19-14-26-66(73)67-27-15-20-32-74(67)87)52-77(70)86(79)62-41-37-55(38-42-62)57-47-60(83(4,5)6)51-61(48-57)84(7,8)9/h10-53H,1-9H3/i14D,15D,16D,19D,20D,21D,22D,26D,27D,28D,29D,31D,32D,33D,34D
• InChIKey: KRFOKAPRNYOXMV-NQTWMZORSA-N
• XLogP: 20.86
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.42
LogP ≤ 5	20.86
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-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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 167401872) is 11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n(-c3ccc4c(c3)N(c3ccccc3-c3ccccc3)c3cc(-c5ccc(C(C)(C)C)cc5)cc5c3B4c3ccc(-n4c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c64)cc3N5c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)c2c1[2H].

What is the InChIKey of 11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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 KRFOKAPRNYOXMV-NQTWMZORSA-N. The full InChI is InChI=1S/C84H71BN4/c1-82(2,3)59-39-35-54(36-40-59)58-49-79-81-80(50-58)89(72-30-18-13-25-65(72)56-23-11-10-12-24-56)78-53-64(88-75-33-21-16-28-68(75)69-29-17-22-34-76(69)88)44-46-71(78)85(81)70-45-43-63(87-73-31-19-14-26-66(73)67-27-15-20-32-74(67)87)52-77(70)86(79)62-41-37-55(38-42-62)57-47-60(83(4,5)6)51-61(48-57)84(7,8)9/h10-53H,1-9H3/i14D,15D,16D,19D,20D,21D,22D,26D,27D,28D,29D,31D,32D,33D,34D.

What are the key properties of 11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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 1162.42 g/mol, XLogP of 20.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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 167401872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).