17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene

C43H49BF2N2 — CID 166014838

About 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene

17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene (PubChem CID 166014838) has the molecular formula C43H49BF2N2 and a molecular weight of 642.69 g/mol. Its IUPAC name is 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene.

Molecular Properties

• Compound Name: 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene
• PubChem CID: 166014838
• Molecular Formula: C43H49BF2N2
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.40
• IUPAC Name: 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene
• SMILES: Cc1cc2c3c(c1)C1(F)CCCCC1(F)N3c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C43H49BF2N2/c1-26-21-31-38-33(22-26)44-32-23-28(40(5,6)7)15-18-34(32)47(30-16-13-27(14-17-30)39(2,3)4)35-24-29(41(8,9)10)25-36(37(35)44)48(38)43(46)20-12-11-19-42(31,43)45/h13-18,21-25H,11-12,19-20H2,1-10H3
• InChIKey: WMUOZOZUOSAHMP-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene?

The IUPAC name of 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene (CID 166014838) is 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene.

What is the SMILES notation for 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene?

The canonical SMILES for 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene is Cc1cc2c3c(c1)C1(F)CCCCC1(F)N3c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene?

The InChIKey is WMUOZOZUOSAHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49BF2N2/c1-26-21-31-38-33(22-26)44-32-23-28(40(5,6)7)15-18-34(32)47(30-16-13-27(14-17-30)39(2,3)4)35-24-29(41(8,9)10)25-36(37(35)44)48(38)43(46)20-12-11-19-42(31,43)45/h13-18,21-25H,11-12,19-20H2,1-10H3.

What are the key properties of 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene?

17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene has a molecular weight of 642.69 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17,24-ditert-butyl-21-(4-tert-butylphenyl)-3,8-difluoro-11-methyl-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-nonaene is sourced from PubChem (CID 166014838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).