22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene

C50H33BN2O2 — CID 163987405

About 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene

22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene (PubChem CID 163987405) has the molecular formula C50H33BN2O2 and a molecular weight of 704.64 g/mol. Its IUPAC name is 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene
• PubChem CID: 163987405
• Molecular Formula: C50H33BN2O2
• Molecular Weight: 704.64 g/mol
• Exact Mass: 704.26
• IUPAC Name: 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene
• SMILES: Cc1cc2c(cc1C)N(c1ccc3cc(-c4cc5ccccc5o4)ccc3c1)c1cc(-c3ccccc3)cc3c1B2c1cccc2c1N3c1ccccc1O2
• InChI: InChI=1S/C50H33BN2O2/c1-30-23-40-42(24-31(30)2)52(38-22-21-33-25-36(20-19-34(33)26-38)48-29-35-13-6-8-16-45(35)54-48)43-27-37(32-11-4-3-5-12-32)28-44-49(43)51(40)39-14-10-18-47-50(39)53(44)41-15-7-9-17-46(41)55-47/h3-29H,1-2H3
• InChIKey: TXOHKQXZCQWRBA-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	11.73
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]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene?

The IUPAC name of 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene (CID 163987405) is 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene.

What is the SMILES notation for 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene?

The canonical SMILES for 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene is Cc1cc2c(cc1C)N(c1ccc3cc(-c4cc5ccccc5o4)ccc3c1)c1cc(-c3ccccc3)cc3c1B2c1cccc2c1N3c1ccccc1O2.

What is the InChIKey of 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene?

The InChIKey is TXOHKQXZCQWRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33BN2O2/c1-30-23-40-42(24-31(30)2)52(38-22-21-33-25-36(20-19-34(33)26-38)48-29-35-13-6-8-16-45(35)54-48)43-27-37(32-11-4-3-5-12-32)28-44-49(43)51(40)39-14-10-18-47-50(39)53(44)41-15-7-9-17-46(41)55-47/h3-29H,1-2H3.

What are the key properties of 22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene?

22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene has a molecular weight of 704.64 g/mol, XLogP of 11.73, 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]-18,19-dimethyl-25-phenyl-9-oxa-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),16,18,20,23(27),24-dodecaene is sourced from PubChem (CID 163987405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).