24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene

C49H48BFN2 — CID 165069259

About 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene

24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene (PubChem CID 165069259) has the molecular formula C49H48BFN2 and a molecular weight of 694.75 g/mol. Its IUPAC name is 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene.

Molecular Properties

• Compound Name: 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene
• PubChem CID: 165069259
• Molecular Formula: C49H48BFN2
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.39
• IUPAC Name: 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene
• SMILES: Cc1ccc(C(C)C)cc1-c1cc(C(C)C)cc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cc(C(C)C)cc2c4cc(C(C)C)ccc4n-3c12
• InChI: InChI=1S/C49H48BFN2/c1-26(2)31-14-13-30(9)38(18-31)40-20-34(28(5)6)22-42-48(40)52-44-24-36(33-11-10-12-37(51)17-33)25-46-47(44)50(42)43-23-35(29(7)8)21-41-39-19-32(27(3)4)15-16-45(39)53(46)49(41)43/h10-29,52H,1-9H3
• InChIKey: XCDQTJIFGWWGRC-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 16.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	1
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 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The IUPAC name of 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene (CID 165069259) is 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene.

What is the SMILES notation for 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The canonical SMILES for 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene is Cc1ccc(C(C)C)cc1-c1cc(C(C)C)cc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cc(C(C)C)cc2c4cc(C(C)C)ccc4n-3c12.

What is the InChIKey of 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The InChIKey is XCDQTJIFGWWGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48BFN2/c1-26(2)31-14-13-30(9)38(18-31)40-20-34(28(5)6)22-42-48(40)52-44-24-36(33-11-10-12-37(51)17-33)25-46-47(44)50(42)43-23-35(29(7)8)21-41-39-19-32(27(3)4)15-16-45(39)53(46)49(41)43/h10-29,52H,1-9H3.

What are the key properties of 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene has a molecular weight of 694.75 g/mol, XLogP of 11.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene is sourced from PubChem (CID 165069259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).