4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine

C56H70BN3Si2 — CID 166013764

About 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine

4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine (PubChem CID 166013764) has the molecular formula C56H70BN3Si2 and a molecular weight of 852.18 g/mol. Its IUPAC name is 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine
• PubChem CID: 166013764
• Molecular Formula: C56H70BN3Si2
• Molecular Weight: 852.18 g/mol
• Exact Mass: 851.52
• IUPAC Name: 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N(c3ccccc3[Si](C)(C)C)c3ccccc3[Si](C)(C)C)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C
• InChI: InChI=1S/C56H70BN3Si2/c1-52(2,3)37-33-40-51-42(34-37)57-41-24-22-23-39-50(41)59(55(6)31-20-18-29-53(39,55)4)45-35-38(36-46(49(45)57)60(51)56(7)32-21-19-30-54(40,56)5)58(43-25-14-16-27-47(43)61(8,9)10)44-26-15-17-28-48(44)62(11,12)13/h14-17,22-28,33-36H,18-21,29-32H2,1-13H3
• InChIKey: AJAGLYHBAALPIH-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.18
LogP ≤ 5	12.17
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 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

The IUPAC name of 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine (CID 166013764) is 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine.

What is the SMILES notation for 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

The canonical SMILES for 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N(c3ccccc3[Si](C)(C)C)c3ccccc3[Si](C)(C)C)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C.

What is the InChIKey of 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

The InChIKey is AJAGLYHBAALPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70BN3Si2/c1-52(2,3)37-33-40-51-42(34-37)57-41-24-22-23-39-50(41)59(55(6)31-20-18-29-53(39,55)4)45-35-38(36-46(49(45)57)60(51)56(7)32-21-19-30-54(40,56)5)58(43-25-14-16-27-47(43)61(8,9)10)44-26-15-17-28-48(44)62(11,12)13/h14-17,22-28,33-36H,18-21,29-32H2,1-13H3.

What are the key properties of 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine?

4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine has a molecular weight of 852.18 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine is sourced from PubChem (CID 166013764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).