17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

C28H16BNO3 — CID 158530465

About 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (PubChem CID 158530465) has the molecular formula C28H16BNO3 and a molecular weight of 425.25 g/mol. Its IUPAC name is 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.

Molecular Properties

• Compound Name: 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
• PubChem CID: 158530465
• Molecular Formula: C28H16BNO3
• Molecular Weight: 425.25 g/mol
• Exact Mass: 425.12
• IUPAC Name: 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3oc5ccccc5c32)c2c(oc3ccccc23)O4)cc1
• InChI: InChI=1S/C28H16BNO3/c1-2-9-17(10-3-1)30-20-13-8-16-23-25(20)29(27-26(30)19-12-5-7-15-22(19)31-27)24-18-11-4-6-14-21(18)32-28(24)33-23/h1-16H
• InChIKey: CVAZCCSCIYGZIS-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 38.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.25
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

The IUPAC name of 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (CID 158530465) is 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.

What is the SMILES notation for 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

The canonical SMILES for 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is c1ccc(N2c3cccc4c3B(c3oc5ccccc5c32)c2c(oc3ccccc23)O4)cc1.

What is the InChIKey of 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

The InChIKey is CVAZCCSCIYGZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BNO3/c1-2-9-17(10-3-1)30-20-13-8-16-23-25(20)29(27-26(30)19-12-5-7-15-22(19)31-27)24-18-11-4-6-14-21(18)32-28(24)33-23/h1-16H.

What are the key properties of 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene has a molecular weight of 425.25 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-9,11,25-trioxa-17-aza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 158530465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).