15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C80H87BN2 — CID 167392959

About 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 167392959) has the molecular formula C80H87BN2 and a molecular weight of 1087.40 g/mol. Its IUPAC name is 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 167392959
• Molecular Formula: C80H87BN2
• Molecular Weight: 1087.40 g/mol
• Exact Mass: 1086.70
• IUPAC Name: 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3cc(C(C)(C)C)ccc3N3c4cc5c(cc4B4c6ccc(C(C)(C)c7ccccc7)cc6N(c6cccc(C(C)(C)c7ccccc7)c6)c6cc(C(C)(C)C)cc3c64)C(C)(C)CCC5(C)C)cc2)cc1
• InChI: InChI=1S/C80H87BN2/c1-74(2,3)55-37-35-53(36-38-55)52-31-33-54(34-32-52)63-46-58(75(4,5)6)40-42-68(63)83-70-51-65-64(77(10,11)43-44-78(65,12)13)50-67(70)81-66-41-39-60(80(16,17)57-27-22-19-23-28-57)47-69(66)82(71-48-61(76(7,8)9)49-72(83)73(71)81)62-30-24-29-59(45-62)79(14,15)56-25-20-18-21-26-56/h18-42,45-51H,43-44H2,1-17H3
• InChIKey: WUEBTOAKFBWNAK-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.40
LogP ≤ 5	20.00
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 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 167392959) is 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is CC(C)(C)c1ccc(-c2ccc(-c3cc(C(C)(C)C)ccc3N3c4cc5c(cc4B4c6ccc(C(C)(C)c7ccccc7)cc6N(c6cccc(C(C)(C)c7ccccc7)c6)c6cc(C(C)(C)C)cc3c64)C(C)(C)CCC5(C)C)cc2)cc1.

What is the InChIKey of 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is WUEBTOAKFBWNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H87BN2/c1-74(2,3)55-37-35-53(36-38-55)52-31-33-54(34-32-52)63-46-58(75(4,5)6)40-42-68(63)83-70-51-65-64(77(10,11)43-44-78(65,12)13)50-67(70)81-66-41-39-60(80(16,17)57-27-22-19-23-28-57)47-69(66)82(71-48-61(76(7,8)9)49-72(83)73(71)81)62-30-24-29-59(45-62)79(14,15)56-25-20-18-21-26-56/h18-42,45-51H,43-44H2,1-17H3.

What are the key properties of 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 1087.40 g/mol, XLogP of 20.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-18-[3-(2-phenylpropan-2-yl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 167392959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).