22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine

C82H92BN3 — CID 167393490

About 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine

22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine (PubChem CID 167393490) has the molecular formula C82H92BN3 and a molecular weight of 1130.47 g/mol. Its IUPAC name is 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine.

Molecular Properties

• Compound Name: 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine
• PubChem CID: 167393490
• Molecular Formula: C82H92BN3
• Molecular Weight: 1130.47 g/mol
• Exact Mass: 1129.74
• IUPAC Name: 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4cccc(-c6ccccc6)c4)c4cc(N(c6cccc(C(C)(C)C)c6)c6cccc(C(C)(C)C)c6)cc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C82H92BN3/c1-76(2,3)56-34-38-61(39-35-56)85-71-41-37-60(80(13,14)15)48-68(71)83-69-51-66-67(82(18,19)43-42-81(66,16)17)52-72(69)86(70-40-36-59(79(10,11)12)47-65(70)55-29-23-28-54(44-55)53-26-21-20-22-27-53)74-50-64(49-73(85)75(74)83)84(62-32-24-30-57(45-62)77(4,5)6)63-33-25-31-58(46-63)78(7,8)9/h20-41,44-52H,42-43H2,1-19H3
• InChIKey: GBRJJMHSQCBETH-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.47
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine?

The IUPAC name of 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine (CID 167393490) is 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine.

What is the SMILES notation for 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine?

The canonical SMILES for 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4cccc(-c6ccccc6)c4)c4cc(N(c6cccc(C(C)(C)C)c6)c6cccc(C(C)(C)C)c6)cc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine?

The InChIKey is GBRJJMHSQCBETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H92BN3/c1-76(2,3)56-34-38-61(39-35-56)85-71-41-37-60(80(13,14)15)48-68(71)83-69-51-66-67(82(18,19)43-42-81(66,16)17)52-72(69)86(70-40-36-59(79(10,11)12)47-65(70)55-29-23-28-54(44-55)53-26-21-20-22-27-53)74-50-64(49-73(85)75(74)83)84(62-32-24-30-57(45-62)77(4,5)6)63-33-25-31-58(46-63)78(7,8)9/h20-41,44-52H,42-43H2,1-19H3.

What are the key properties of 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine?

22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine has a molecular weight of 1130.47 g/mol, XLogP of 21.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-N,N-bis(3-tert-butylphenyl)-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-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-nonaen-15-amine is sourced from PubChem (CID 167393490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).