21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene

C49H47BN2 — CID 167419321

About 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene

21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene (PubChem CID 167419321) has the molecular formula C49H47BN2 and a molecular weight of 677.76 g/mol. Its IUPAC name is 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene.

Molecular Properties

• Compound Name: 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene
• PubChem CID: 167419321
• Molecular Formula: C49H47BN2
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.40
• IUPAC Name: 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C49H47BN2/c1-32-28-43-45-44(29-32)52-46-38(48(5)26-13-14-27-49(48,52)6)20-15-21-39(46)50(45)40-30-35(33-16-9-7-10-17-33)22-24-42(40)51(43)41-25-23-36(47(2,3)4)31-37(41)34-18-11-8-12-19-34/h7-12,15-25,28-31H,13-14,26-27H2,1-6H3/i1D3
• InChIKey: NOWQITIZVFYMLQ-FIBGUPNXSA-N
• XLogP: 10.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	10.98
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 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene?

The IUPAC name of 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene (CID 167419321) is 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene.

What is the SMILES notation for 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene?

The canonical SMILES for 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene?

The InChIKey is NOWQITIZVFYMLQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C49H47BN2/c1-32-28-43-45-44(29-32)52-46-38(48(5)26-13-14-27-49(48,52)6)20-15-21-39(46)50(45)40-30-35(33-16-9-7-10-17-33)22-24-42(40)51(43)41-25-23-36(47(2,3)4)31-37(41)34-18-11-8-12-19-34/h7-12,15-25,28-31H,13-14,26-27H2,1-6H3/i1D3.

What are the key properties of 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene?

21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene has a molecular weight of 677.76 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17-phenyl-24-(trideuteriomethyl)-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-nonaene is sourced from PubChem (CID 167419321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).