4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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

C86H79BN4 — CID 176826079

About 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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

4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 176826079) has the molecular formula C86H79BN4 and a molecular weight of 1179.42 g/mol. Its IUPAC name is 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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: 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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: 176826079
• Molecular Formula: C86H79BN4
• Molecular Weight: 1179.42 g/mol
• Exact Mass: 1178.64
• IUPAC Name: 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C56CC7CC(CC(C7)C5)C6)ccc4N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4cc(-n5c6ccc7cccc8c7c6c6c7c9c-8cccc9n(-c8ccccc8)c7ccc65)cc2c43)cc1
• InChI: InChI=1S/C86H79BN4/c1-83(2,3)57-19-25-62(26-20-57)88-69-30-23-59(84(4,5)6)40-67(69)87-68-41-60(86-47-53-37-54(48-86)39-55(38-53)49-86)24-31-70(68)89(63-27-21-58(22-28-63)85-44-50-34-51(45-85)36-52(35-50)46-85)76-43-64(42-75(88)82(76)87)91-72-29-18-56-12-10-15-65-66-16-11-17-71-78(66)80-73(90(71)61-13-8-7-9-14-61)32-33-74(91)81(80)79(72)77(56)65/h7-33,40-43,50-55H,34-39,44-49H2,1-6H3
• InChIKey: SEAIIKHFKCVXMJ-UHFFFAOYSA-N
• XLogP: 20.63
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.42
LogP ≤ 5	20.63
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 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 176826079) is 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C56CC7CC(CC(C7)C5)C6)ccc4N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4cc(-n5c6ccc7cccc8c7c6c6c7c9c-8cccc9n(-c8ccccc8)c7ccc65)cc2c43)cc1.

What is the InChIKey of 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 SEAIIKHFKCVXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H79BN4/c1-83(2,3)57-19-25-62(26-20-57)88-69-30-23-59(84(4,5)6)40-67(69)87-68-41-60(86-47-53-37-54(48-86)39-55(38-53)49-86)24-31-70(68)89(63-27-21-58(22-28-63)85-44-50-34-51(45-85)36-52(35-50)46-85)76-43-64(42-75(88)82(76)87)91-72-29-18-56-12-10-15-65-66-16-11-17-71-78(66)80-73(90(71)61-13-8-7-9-14-61)32-33-74(91)81(80)79(72)77(56)65/h7-33,40-43,50-55H,34-39,44-49H2,1-6H3.

What are the key properties of 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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?

4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 1179.42 g/mol, XLogP of 20.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 176826079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).