12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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

C71H77BN2 — CID 167394112

About 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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

12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 167394112) has the molecular formula C71H77BN2 and a molecular weight of 969.22 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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: 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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: 167394112
• Molecular Formula: C71H77BN2
• Molecular Weight: 969.22 g/mol
• Exact Mass: 968.62
• IUPAC Name: 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc4c(cc1B3c1ccc(C(C)(C)c3ccccc3)cc1N2c1cccc(C(C)(C)c2ccccc2)c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C71H77BN2/c1-46-38-63-65-64(39-46)74(60-35-33-51(67(5,6)7)42-55(60)47-24-22-29-50(40-47)66(2,3)4)62-45-57-56(68(8,9)36-37-69(57,10)11)44-59(62)72(65)58-34-32-53(71(14,15)49-27-20-17-21-28-49)43-61(58)73(63)54-31-23-30-52(41-54)70(12,13)48-25-18-16-19-26-48/h16-35,38-45H,36-37H2,1-15H3
• InChIKey: GWEOONCJWRQUSJ-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.22
LogP ≤ 5	17.34
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 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 167394112) is 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc4c(cc1B3c1ccc(C(C)(C)c3ccccc3)cc1N2c1cccc(C(C)(C)c2ccccc2)c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 GWEOONCJWRQUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H77BN2/c1-46-38-63-65-64(39-46)74(60-35-33-51(67(5,6)7)42-55(60)47-24-22-29-50(40-47)66(2,3)4)62-45-57-56(68(8,9)36-37-69(57,10)11)44-59(62)72(65)58-34-32-53(71(14,15)49-27-20-17-21-28-49)43-61(58)73(63)54-31-23-30-52(41-54)70(12,13)48-25-18-16-19-26-48/h16-35,38-45H,36-37H2,1-15H3.

What are the key properties of 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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?

12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 969.22 g/mol, XLogP of 17.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-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 167394112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).