18-[2-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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

C83H91BN2 — CID 167393584

About 18-[2-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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 167393584) has the molecular formula C83H91BN2 and a molecular weight of 1127.47 g/mol. Its IUPAC name is 18-[2-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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: 167393584
• Molecular Formula: C83H91BN2
• Molecular Weight: 1127.47 g/mol
• Exact Mass: 1126.73
• IUPAC Name: 18-[2-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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: CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C83H91BN2/c1-53(2)57-46-74-76-75(47-57)86(71-39-35-61(82(14,15)59-27-20-18-21-28-59)48-64(71)56-26-24-25-55(45-56)54-31-33-58(34-32-54)77(3,4)5)72-40-36-62(83(16,17)60-29-22-19-23-30-60)49-69(72)84(76)70-51-67-68(81(12,13)44-43-80(67,10)11)52-73(70)85(74)63-37-38-65-66(50-63)79(8,9)42-41-78(65,6)7/h18-40,45-53H,41-44H2,1-17H3
• InChIKey: TUQQJMJLFBHBMW-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.47
LogP ≤ 5	20.87
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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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 167393584) is 18-[2-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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 CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1cccc(-c4ccc(C(C)(C)C)cc4)c1)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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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 TUQQJMJLFBHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H91BN2/c1-53(2)57-46-74-76-75(47-57)86(71-39-35-61(82(14,15)59-27-20-18-21-28-59)48-64(71)56-26-24-25-55(45-56)54-31-33-58(34-32-54)77(3,4)5)72-40-36-62(83(16,17)60-29-22-19-23-30-60)49-69(72)84(76)70-51-67-68(81(12,13)44-43-80(67,10)11)52-73(70)85(74)63-37-38-65-66(50-63)79(8,9)42-41-78(65,6)7/h18-40,45-53H,41-44H2,1-17H3.

What are the key properties of 18-[2-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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 1127.47 g/mol, XLogP of 20.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-[3-(4-tert-butylphenyl)phenyl]-4-(2-phenylpropan-2-yl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-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 167393584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).