4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene

C63H75BN2O — CID 174102887

About 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene

4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene (PubChem CID 174102887) has the molecular formula C63H75BN2O and a molecular weight of 887.12 g/mol. Its IUPAC name is 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene.

Molecular Properties

• Compound Name: 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene
• PubChem CID: 174102887
• Molecular Formula: C63H75BN2O
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.60
• IUPAC Name: 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene
• SMILES: CCc1cc2c(cc1CC)N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc(C)cc3c1B2c1c(oc2c1C(C)(C)CCC2(C)C)N3c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H75BN2O/c1-16-39-33-48-50(34-40(39)17-2)65(42-23-24-44-45(35-42)59(6,7)26-25-58(44,4)5)51-31-38(3)32-52-54(51)64(48)55-53-56(63(14,15)30-29-62(53,12)13)67-57(55)66(52)49-37-47-46(60(8,9)27-28-61(47,10)11)36-43(49)41-21-19-18-20-22-41/h18-24,31-37H,16-17,25-30H2,1-15H3
• InChIKey: YURSHMAFLJLENJ-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.12
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

The IUPAC name of 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene (CID 174102887) is 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene.

What is the SMILES notation for 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

The canonical SMILES for 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene is CCc1cc2c(cc1CC)N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc(C)cc3c1B2c1c(oc2c1C(C)(C)CCC2(C)C)N3c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

The InChIKey is YURSHMAFLJLENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H75BN2O/c1-16-39-33-48-50(34-40(39)17-2)65(42-23-24-44-45(35-42)59(6,7)26-25-58(44,4)5)51-31-38(3)32-52-54(51)64(48)55-53-56(63(14,15)30-29-62(53,12)13)67-57(55)66(52)49-37-47-46(60(8,9)27-28-61(47,10)11)36-43(49)41-21-19-18-20-22-41/h18-24,31-37H,16-17,25-30H2,1-15H3.

What are the key properties of 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene has a molecular weight of 887.12 g/mol, XLogP of 15.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-diethyl-11,18,18,21,21-pentamethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene is sourced from PubChem (CID 174102887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).