24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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

C36H35BF2N2 — CID 166013828

About 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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

24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 166013828) has the molecular formula C36H35BF2N2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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: 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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: 166013828
• Molecular Formula: C36H35BF2N2
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.29
• IUPAC Name: 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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: Cc1ccc(N2c3ccc(C)cc3B3c4cccc5c4N(c4cc(C(C)(C)C)cc2c43)C2(F)CCCCC52F)cc1
• InChI: InChI=1S/C36H35BF2N2/c1-22-11-14-25(15-12-22)40-29-16-13-23(2)19-28(29)37-27-10-8-9-26-33(27)41(36(39)18-7-6-17-35(26,36)38)31-21-24(34(3,4)5)20-30(40)32(31)37/h8-16,19-21H,6-7,17-18H2,1-5H3
• InChIKey: CETFIWJCUYDSBA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	7.77
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 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 166013828) is 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 Cc1ccc(N2c3ccc(C)cc3B3c4cccc5c4N(c4cc(C(C)(C)C)cc2c43)C2(F)CCCCC52F)cc1.

What is the InChIKey of 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 CETFIWJCUYDSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BF2N2/c1-22-11-14-25(15-12-22)40-29-16-13-23(2)19-28(29)37-27-10-8-9-26-33(27)41(36(39)18-7-6-17-35(26,36)38)31-21-24(34(3,4)5)20-30(40)32(31)37/h8-16,19-21H,6-7,17-18H2,1-5H3.

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

24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 544.50 g/mol, XLogP of 7.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-3,8-difluoro-17-methyl-21-(4-methylphenyl)-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 166013828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).