11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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

C92H87BN4 — CID 168844622

About 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 168844622) has the molecular formula C92H87BN4 and a molecular weight of 1259.55 g/mol. Its IUPAC name is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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: 168844622
• Molecular Formula: C92H87BN4
• Molecular Weight: 1259.55 g/mol
• Exact Mass: 1258.70
• IUPAC Name: 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C92H87BN4/c1-88(2,3)63-35-46-79-72(51-63)73-52-64(89(4,5)6)36-47-80(73)94(79)68-41-32-60(33-42-68)62-34-44-76-83(50-62)97(78-29-23-22-28-71(78)61-26-20-17-21-27-61)86-56-67(92(13,14)15)55-85-87(86)93(76)77-45-43-70(57-84(77)95(85)69-39-30-59(31-40-69)58-24-18-16-19-25-58)96-81-48-37-65(90(7,8)9)53-74(81)75-54-66(91(10,11)12)38-49-82(75)96/h16-57H,1-15H3
• InChIKey: ZBOSXCHMQIKXJM-UHFFFAOYSA-N
• XLogP: 23.45
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.55
LogP ≤ 5	23.45
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-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 168844622) is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 ZBOSXCHMQIKXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H87BN4/c1-88(2,3)63-35-46-79-72(51-63)73-52-64(89(4,5)6)36-47-80(73)94(79)68-41-32-60(33-42-68)62-34-44-76-83(50-62)97(78-29-23-22-28-71(78)61-26-20-17-21-27-61)86-56-67(92(13,14)15)55-85-87(86)93(76)77-45-43-70(57-84(77)95(85)69-39-30-59(31-40-69)58-24-18-16-19-25-58)96-81-48-37-65(90(7,8)9)53-74(81)75-54-66(91(10,11)12)38-49-82(75)96/h16-57H,1-15H3.

What are the key properties of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 1259.55 g/mol, XLogP of 23.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 168844622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).