18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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

C77H79BN2 — CID 167395111

About 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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

18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 167395111) has the molecular formula C77H79BN2 and a molecular weight of 1043.30 g/mol. Its IUPAC name is 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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: 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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: 167395111
• Molecular Formula: C77H79BN2
• Molecular Weight: 1043.30 g/mol
• Exact Mass: 1042.63
• IUPAC Name: 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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(c1c(-c4ccccc4)cc(C(C)(C)c4ccccc4)cc1-c1ccccc1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C77H79BN2/c1-50-42-68-70-69(43-50)80(71-58(51-26-18-14-19-27-51)44-56(45-59(71)52-28-20-15-21-29-52)77(12,13)54-32-24-17-25-33-54)66-37-34-55(76(10,11)53-30-22-16-23-31-53)46-64(66)78(70)65-48-62-63(75(8,9)41-40-74(62,6)7)49-67(65)79(68)57-35-36-60-61(47-57)73(4,5)39-38-72(60,2)3/h14-37,42-49H,38-41H2,1-13H3
• InChIKey: AOXBRJKQMAGYAV-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.30
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 167395111) is 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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(c1c(-c4ccccc4)cc(C(C)(C)c4ccccc4)cc1-c1ccccc1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 AOXBRJKQMAGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H79BN2/c1-50-42-68-70-69(43-50)80(71-58(51-26-18-14-19-27-51)44-56(45-59(71)52-28-20-15-21-29-52)77(12,13)54-32-24-17-25-33-54)66-37-34-55(76(10,11)53-30-22-16-23-31-53)46-64(66)78(70)65-48-62-63(75(8,9)41-40-74(62,6)7)49-67(65)79(68)57-35-36-60-61(47-57)73(4,5)39-38-72(60,2)3/h14-37,42-49H,38-41H2,1-13H3.

What are the key properties of 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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?

18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 1043.30 g/mol, XLogP of 18.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2,6-diphenyl-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-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 167395111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).