22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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

C48H29BN2OS — CID 163799937

About 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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

22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 163799937) has the molecular formula C48H29BN2OS and a molecular weight of 692.65 g/mol. Its IUPAC name is 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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: 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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: 163799937
• Molecular Formula: C48H29BN2OS
• Molecular Weight: 692.65 g/mol
• Exact Mass: 692.21
• IUPAC Name: 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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: c1ccc(-c2ccc3c(c2)B2c4cccc5c4N(c4ccccc4S5)c4cccc(c42)N3c2ccc3cc(-c4cc5ccccc5o4)ccc3c2)cc1
• InChI: InChI=1S/C48H29BN2OS/c1-2-10-30(11-3-1)33-23-25-39-38(28-33)49-37-13-8-19-46-48(37)51(40-14-5-7-18-45(40)53-46)42-16-9-15-41(47(42)49)50(39)36-24-22-31-26-35(21-20-32(31)27-36)44-29-34-12-4-6-17-43(34)52-44/h1-29H
• InChIKey: NEBXFWDUYWEJJD-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	11.47
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 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 163799937) is 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 c1ccc(-c2ccc3c(c2)B2c4cccc5c4N(c4ccccc4S5)c4cccc(c42)N3c2ccc3cc(-c4cc5ccccc5o4)ccc3c2)cc1.

What is the InChIKey of 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 NEBXFWDUYWEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29BN2OS/c1-2-10-30(11-3-1)33-23-25-39-38(28-33)49-37-13-8-19-46-48(37)51(40-14-5-7-18-45(40)53-46)42-16-9-15-41(47(42)49)50(39)36-24-22-31-26-35(21-20-32(31)27-36)44-29-34-12-4-6-17-43(34)52-44/h1-29H.

What are the key properties of 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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?

22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 692.65 g/mol, XLogP of 11.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-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 163799937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).