23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

C57H35BN2O — CID 171720833

About 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 171720833) has the molecular formula C57H35BN2O and a molecular weight of 774.73 g/mol. Its IUPAC name is 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• PubChem CID: 171720833
• Molecular Formula: C57H35BN2O
• Molecular Weight: 774.73 g/mol
• Exact Mass: 774.28
• IUPAC Name: 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4c(cccc4-n4c5c(c6cccc2c64)C(c2ccccc2)(c2ccccc2)c2ccccc2-5)N3c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C57H35BN2O/c1-4-17-36(18-5-1)37-33-34-46-45(35-37)58-44-27-14-25-42-53-56(40-23-10-12-26-43(40)57(53,38-19-6-2-7-20-38)39-21-8-3-9-22-39)60(55(42)44)49-30-15-29-48(54(49)58)59(46)47-28-16-32-51-52(47)41-24-11-13-31-50(41)61-51/h1-35H
• InChIKey: FKJJQGMEWNTVBT-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.73
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (CID 171720833) is 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is c1ccc(-c2ccc3c(c2)B2c4c(cccc4-n4c5c(c6cccc2c64)C(c2ccccc2)(c2ccccc2)c2ccccc2-5)N3c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is FKJJQGMEWNTVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35BN2O/c1-4-17-36(18-5-1)37-33-34-46-45(35-37)58-44-27-14-25-42-53-56(40-23-10-12-26-43(40)57(53,38-19-6-2-7-20-38)39-21-8-3-9-22-39)60(55(42)44)49-30-15-29-48(54(49)58)59(46)47-28-16-32-51-52(47)41-24-11-13-31-50(41)61-51/h1-35H.

What are the key properties of 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 774.73 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-dibenzofuran-1-yl-9,9,19-triphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 171720833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).