24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

C37H21BFN3 — CID 165043889

About 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (PubChem CID 165043889) has the molecular formula C37H21BFN3 and a molecular weight of 537.41 g/mol. Its IUPAC name is 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
• PubChem CID: 165043889
• Molecular Formula: C37H21BFN3
• Molecular Weight: 537.41 g/mol
• Exact Mass: 537.18
• IUPAC Name: 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
• SMILES: [C-]#[N+]c1cc(F)ccc1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C37H21BFN3/c1-40-31-22-24(39)18-19-26(31)23-20-34-36-35(21-23)42-32-16-7-5-12-27(32)28-13-9-15-30(37(28)42)38(36)29-14-6-8-17-33(29)41(34)25-10-3-2-4-11-25/h2-22H
• InChIKey: AKDUQADZNIOFFE-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 12.53 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

The IUPAC name of 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (CID 165043889) is 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.

What is the SMILES notation for 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

The canonical SMILES for 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is [C-]#[N+]c1cc(F)ccc1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

The InChIKey is AKDUQADZNIOFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21BFN3/c1-40-31-22-24(39)18-19-26(31)23-20-34-36-35(21-23)42-32-16-7-5-12-27(32)28-13-9-15-30(37(28)42)38(36)29-14-6-8-17-33(29)41(34)25-10-3-2-4-11-25/h2-22H.

What are the key properties of 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene has a molecular weight of 537.41 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-fluoro-2-isocyanophenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is sourced from PubChem (CID 165043889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).