11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

C92H90BN3Si2 — CID 166014168

About 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (PubChem CID 166014168) has the molecular formula C92H90BN3Si2 and a molecular weight of 1304.74 g/mol. Its IUPAC name is 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

Molecular Properties

• Compound Name: 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• PubChem CID: 166014168
• Molecular Formula: C92H90BN3Si2
• Molecular Weight: 1304.74 g/mol
• Exact Mass: 1303.68
• IUPAC Name: 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N(c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)cc2c43)C2(C)CCCCC52C)cc1
• InChI: InChI=1S/C92H90BN3Si2/c1-88(2,3)65-44-47-70(48-45-65)95-83-57-46-66(89(4,5)6)61-81(83)93-82-62-67(90(7,8)9)60-80-87(82)96(92(11)59-31-30-58-91(80,92)10)85-64-71(63-84(95)86(85)93)94(68-49-53-78(54-50-68)97(72-32-18-12-19-33-72,73-34-20-13-21-35-73)74-36-22-14-23-37-74)69-51-55-79(56-52-69)98(75-38-24-15-25-39-75,76-40-26-16-27-41-76)77-42-28-17-29-43-77/h12-29,32-57,60-64H,30-31,58-59H2,1-11H3
• InChIKey: WKMRRVHQJRBMFD-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.74
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The IUPAC name of 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (CID 166014168) is 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

What is the SMILES notation for 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The canonical SMILES for 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N(c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)cc2c43)C2(C)CCCCC52C)cc1.

What is the InChIKey of 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The InChIKey is WKMRRVHQJRBMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H90BN3Si2/c1-88(2,3)65-44-47-70(48-45-65)95-83-57-46-66(89(4,5)6)61-81(83)93-82-62-67(90(7,8)9)60-80-87(82)96(92(11)59-31-30-58-91(80,92)10)85-64-71(63-84(95)86(85)93)94(68-49-53-78(54-50-68)97(72-32-18-12-19-33-72,73-34-20-13-21-35-73)74-36-22-14-23-37-74)69-51-55-79(56-52-69)98(75-38-24-15-25-39-75,76-40-26-16-27-41-76)77-42-28-17-29-43-77/h12-29,32-57,60-64H,30-31,58-59H2,1-11H3.

What are the key properties of 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine has a molecular weight of 1304.74 g/mol, XLogP of 16.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-N,N-bis(4-triphenylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is sourced from PubChem (CID 166014168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).