3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C58H54BN3Si — CID 167344639

About 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 167344639) has the molecular formula C58H54BN3Si and a molecular weight of 831.99 g/mol. Its IUPAC name is 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

• Compound Name: 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• PubChem CID: 167344639
• Molecular Formula: C58H54BN3Si
• Molecular Weight: 831.99 g/mol
• Exact Mass: 831.42
• IUPAC Name: 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccc([Si](C)(C)C)cc3)c3cccc(-c4cccc5ccccc45)c3)cc1N2c1ccccc1
• InChI: InChI=1S/C58H54BN3Si/c1-39-35-53-55-54(36-39)62-56-49(57(2)33-12-13-34-58(57,62)3)25-16-26-51(56)59(55)50-32-29-45(38-52(50)61(53)42-20-8-7-9-21-42)60(43-27-30-46(31-28-43)63(4,5)6)44-22-14-19-41(37-44)48-24-15-18-40-17-10-11-23-47(40)48/h7-11,14-32,35-38H,12-13,33-34H2,1-6H3
• InChIKey: TUZWTEBRBSYRRN-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.99
LogP ≤ 5	13.19
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 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The IUPAC name of 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 167344639) is 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

What is the SMILES notation for 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The canonical SMILES for 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccc([Si](C)(C)C)cc3)c3cccc(-c4cccc5ccccc45)c3)cc1N2c1ccccc1.

What is the InChIKey of 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The InChIKey is TUZWTEBRBSYRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54BN3Si/c1-39-35-53-55-54(36-39)62-56-49(57(2)33-12-13-34-58(57,62)3)25-16-26-51(56)59(55)50-32-29-45(38-52(50)61(53)42-20-8-7-9-21-42)60(43-27-30-46(31-28-43)63(4,5)6)44-22-14-19-41(37-44)48-24-15-18-40-17-10-11-23-47(40)48/h7-11,14-32,35-38H,12-13,33-34H2,1-6H3.

What are the key properties of 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 831.99 g/mol, XLogP of 13.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 167344639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).