6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene

C52H37BN2O2 — CID 163970704

About 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene

6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene (PubChem CID 163970704) has the molecular formula C52H37BN2O2 and a molecular weight of 732.69 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene.

Molecular Properties

• Compound Name: 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
• PubChem CID: 163970704
• Molecular Formula: C52H37BN2O2
• Molecular Weight: 732.69 g/mol
• Exact Mass: 732.29
• IUPAC Name: 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4ccc(-c5cc6ccccc6o5)cc4cc3B3c4cccc5c4N(c4ccccc4O5)c4cc(-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C52H37BN2O2/c1-52(2,3)38-22-24-39(25-23-38)54-43-28-33-20-21-35(49-31-34-14-7-9-17-46(34)56-49)26-36(33)27-41(43)53-40-15-11-19-48-51(40)55(42-16-8-10-18-47(42)57-48)45-30-37(29-44(54)50(45)53)32-12-5-4-6-13-32/h4-31H,1-3H3
• InChIKey: SPTMNUPKHKSETI-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.69
LogP ≤ 5	12.41
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 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?

The IUPAC name of 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene (CID 163970704) is 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene.

What is the SMILES notation for 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?

The canonical SMILES for 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene is CC(C)(C)c1ccc(N2c3cc4ccc(-c5cc6ccccc6o5)cc4cc3B3c4cccc5c4N(c4ccccc4O5)c4cc(-c5ccccc5)cc2c43)cc1.

What is the InChIKey of 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?

The InChIKey is SPTMNUPKHKSETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BN2O2/c1-52(2,3)38-22-24-39(25-23-38)54-43-28-33-20-21-35(49-31-34-14-7-9-17-46(34)56-49)26-36(33)27-41(43)53-40-15-11-19-48-51(40)55(42-16-8-10-18-47(42)57-48)45-30-37(29-44(54)50(45)53)32-12-5-4-6-13-32/h4-31H,1-3H3.

What are the key properties of 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?

6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene has a molecular weight of 732.69 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzofuran-2-yl)-12-(4-tert-butylphenyl)-15-phenyl-25-oxa-12,18-diaza-1-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.019,24.030,32]dotriaconta-2,4(9),5,7,10,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene is sourced from PubChem (CID 163970704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).