11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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

C106H106BN5 — CID 176628179

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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

11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 176628179) has the molecular formula C106H106BN5 and a molecular weight of 1468.91 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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: 176628179
• Molecular Formula: C106H106BN5
• Molecular Weight: 1468.91 g/mol
• Exact Mass: 1467.90
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c42)cc1N3c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C106H106BN5/c1-100(2,3)67-43-51-91(83(59-67)65-53-69(102(7,8)9)57-70(54-65)103(10,11)12)111-93-63-75(108-87-39-29-25-35-77(87)78-36-26-30-40-88(78)108)45-49-85(93)107-86-50-46-76(110-90-42-32-28-38-80(90)82-48-47-81-79-37-27-31-41-89(79)109(98(81)99(82)110)74-33-23-22-24-34-74)64-94(86)112(96-62-73(106(19,20)21)61-95(111)97(96)107)92-52-44-68(101(4,5)6)60-84(92)66-55-71(104(13,14)15)58-72(56-66)105(16,17)18/h22-64H,1-21H3/i25D,26D,29D,30D,35D,36D,39D,40D
• InChIKey: FUWMRBBMFVTGNP-OQZLNDCESA-N
• XLogP: 27.48
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1468.91
LogP ≤ 5	27.48
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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 176628179) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c42)cc1N3c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 FUWMRBBMFVTGNP-OQZLNDCESA-N. The full InChI is InChI=1S/C106H106BN5/c1-100(2,3)67-43-51-91(83(59-67)65-53-69(102(7,8)9)57-70(54-65)103(10,11)12)111-93-63-75(108-87-39-29-25-35-77(87)78-36-26-30-40-88(78)108)45-49-85(93)107-86-50-46-76(110-90-42-32-28-38-80(90)82-48-47-81-79-37-27-31-41-89(79)109(98(81)99(82)110)74-33-23-22-24-34-74)64-94(86)112(96-62-73(106(19,20)21)61-95(111)97(96)107)92-52-44-68(101(4,5)6)60-84(92)66-55-71(104(13,14)15)58-72(56-66)105(16,17)18/h22-64H,1-21H3/i25D,26D,29D,30D,35D,36D,39D,40D.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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?

11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 1468.91 g/mol, XLogP of 27.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-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 176628179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).