25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

C37H24BFN2S — CID 164978018

About 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (PubChem CID 164978018) has the molecular formula C37H24BFN2S and a molecular weight of 558.49 g/mol. Its IUPAC name is 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
• PubChem CID: 164978018
• Molecular Formula: C37H24BFN2S
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.17
• IUPAC Name: 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
• SMILES: Cc1ccccc1-c1cccc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cccc2c1N3c1ccccc1S2
• InChI: InChI=1S/C37H24BFN2S/c1-22-9-2-3-12-26(22)27-13-7-14-28-36(27)40-30-20-24(23-10-6-11-25(39)19-23)21-32-35(30)38(28)29-15-8-18-34-37(29)41(32)31-16-4-5-17-33(31)42-34/h2-21,40H,1H3
• InChIKey: GKPTYTKRSLQIBT-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
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 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (CID 164978018) is 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is Cc1ccccc1-c1cccc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cccc2c1N3c1ccccc1S2.

What is the InChIKey of 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The InChIKey is GKPTYTKRSLQIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24BFN2S/c1-22-9-2-3-12-26(22)27-13-7-14-28-36(27)40-30-20-24(23-10-6-11-25(39)19-23)21-32-35(30)38(28)29-15-8-18-34-37(29)41(32)31-16-4-5-17-33(31)42-34/h2-21,40H,1H3.

What are the key properties of 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene has a molecular weight of 558.49 g/mol, XLogP of 8.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(3-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 164978018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).