12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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

C66H75BN2 — CID 167391819

About 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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 167391819) has the molecular formula C66H75BN2 and a molecular weight of 907.15 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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: 167391819
• Molecular Formula: C66H75BN2
• Molecular Weight: 907.15 g/mol
• Exact Mass: 906.60
• IUPAC Name: 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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(cc1B3c1cc(C(C)(C)c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C66H75BN2/c1-42-35-58-60-59(36-42)69(55-31-27-47(63(8,9)10)38-50(55)43-21-20-24-46(37-43)62(5,6)7)57-41-52-51(64(11,12)33-34-65(52,13)14)40-54(57)67(60)53-39-48(66(15,16)45-22-18-17-19-23-45)28-32-56(53)68(58)49-29-25-44(26-30-49)61(2,3)4/h17-32,35-41H,33-34H2,1-16H3
• InChIKey: HKCANJXKGZGNAN-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.15
LogP ≤ 5	16.31
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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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 167391819) is 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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(cc1B3c1cc(C(C)(C)c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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 HKCANJXKGZGNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75BN2/c1-42-35-58-60-59(36-42)69(55-31-27-47(63(8,9)10)38-50(55)43-21-20-24-46(37-43)62(5,6)7)57-41-52-51(64(11,12)33-34-65(52,13)14)40-54(57)67(60)53-39-48(66(15,16)45-22-18-17-19-23-45)28-32-56(53)68(58)49-29-25-44(26-30-49)61(2,3)4/h17-32,35-41H,33-34H2,1-16H3.

What are the key properties of 12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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 907.15 g/mol, XLogP of 16.31, 5 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]-18-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-22-(2-phenylpropan-2-yl)-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 167391819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).