22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C60H67BN2O2 — CID 171422763

About 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 171422763) has the molecular formula C60H67BN2O2 and a molecular weight of 859.02 g/mol. Its IUPAC name is 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 171422763
• Molecular Formula: C60H67BN2O2
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.53
• IUPAC Name: 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)OCCCO4)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C60H67BN2O2/c1-37-29-51-55-52(30-37)63(49-36-54-53(64-27-16-28-65-54)33-41(49)38-17-14-13-15-18-38)48-22-19-39(56(2,3)4)31-46(48)61(55)47-34-44-45(60(11,12)26-25-59(44,9)10)35-50(47)62(51)40-20-21-42-43(32-40)58(7,8)24-23-57(42,5)6/h13-15,17-22,29-36H,16,23-28H2,1-12H3
• InChIKey: ACGDLGAXMXDGBU-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	13.90
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 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 171422763) is 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)OCCCO4)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is ACGDLGAXMXDGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67BN2O2/c1-37-29-51-55-52(30-37)63(49-36-54-53(64-27-16-28-65-54)33-41(49)38-17-14-13-15-18-38)48-22-19-39(56(2,3)4)31-46(48)61(55)47-34-44-45(60(11,12)26-25-59(44,9)10)35-50(47)62(51)40-20-21-42-43(32-40)58(7,8)24-23-57(42,5)6/h13-15,17-22,29-36H,16,23-28H2,1-12H3.

What are the key properties of 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 859.02 g/mol, XLogP of 13.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-5,5,8,8,15-pentamethyl-18-(8-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 171422763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).