8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C61H59BN2O2 — CID 171429902

About 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171429902) has the molecular formula C61H59BN2O2 and a molecular weight of 862.97 g/mol. Its IUPAC name is 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171429902
• Molecular Formula: C61H59BN2O2
• Molecular Weight: 862.97 g/mol
• Exact Mass: 862.47
• IUPAC Name: 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1cc(-c4coc5ccccc45)cc(-c4coc5ccccc45)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C61H59BN2O2/c1-37(2)38-31-54-58-55(32-38)64(45-29-39(48-35-65-56-18-14-12-16-46(48)56)28-40(30-45)49-36-66-57-19-15-13-17-47(49)57)53-27-23-43(61(9,10)11)34-51(53)62(58)50-33-42(60(6,7)8)22-26-52(50)63(54)44-24-20-41(21-25-44)59(3,4)5/h12-37H,1-11H3
• InChIKey: AZRUWLLEWFRECB-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.97
LogP ≤ 5	15.61
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 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171429902) is 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)c1cc2c3c(c1)N(c1cc(-c4coc5ccccc45)cc(-c4coc5ccccc45)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is AZRUWLLEWFRECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59BN2O2/c1-37(2)38-31-54-58-55(32-38)64(45-29-39(48-35-65-56-18-14-12-16-46(48)56)28-40(30-45)49-36-66-57-19-15-13-17-47(49)57)53-27-23-43(61(9,10)11)34-51(53)62(58)50-33-42(60(6,7)8)22-26-52(50)63(54)44-24-20-41(21-25-44)59(3,4)5/h12-37H,1-11H3.

What are the key properties of 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 862.97 g/mol, XLogP of 15.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(1-benzofuran-3-yl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171429902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).