4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C72H55BN2O — CID 171399740

About 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171399740) has the molecular formula C72H55BN2O and a molecular weight of 975.06 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171399740
• Molecular Formula: C72H55BN2O
• Molecular Weight: 975.06 g/mol
• Exact Mass: 974.44
• IUPAC Name: 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)c1ccc(-c2ccc3c(c2)B2c4cc(-c5cccc6oc7ccccc7c56)ccc4N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(c42)N3c2ccccc2-c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C72H55BN2O/c1-46(2)51-35-38-55(60(41-51)47(3)4)52-36-39-65-61(42-52)73-62-43-53(58-30-20-34-70-71(58)59-29-16-19-33-69(59)76-70)37-40-66(62)75(64-32-18-15-28-57(64)50-25-12-7-13-26-50)68-45-54(48-21-8-5-9-22-48)44-67(72(68)73)74(65)63-31-17-14-27-56(63)49-23-10-6-11-24-49/h5-47H,1-4H3
• InChIKey: FJNWXQVSLAWXJQ-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.06
LogP ≤ 5	18.25
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 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171399740) is 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)c1ccc(-c2ccc3c(c2)B2c4cc(-c5cccc6oc7ccccc7c56)ccc4N(c4ccccc4-c4ccccc4)c4cc(-c5ccccc5)cc(c42)N3c2ccccc2-c2ccccc2)c(C(C)C)c1.

What is the InChIKey of 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is FJNWXQVSLAWXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H55BN2O/c1-46(2)51-35-38-55(60(41-51)47(3)4)52-36-39-65-61(42-52)73-62-43-53(58-30-20-34-70-71(58)59-29-16-19-33-69(59)76-70)37-40-66(62)75(64-32-18-15-28-57(64)50-25-12-7-13-26-50)68-45-54(48-21-8-5-9-22-48)44-67(72(68)73)74(65)63-31-17-14-27-56(63)49-23-10-6-11-24-49/h5-47H,1-4H3.

What are the key properties of 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 975.06 g/mol, XLogP of 18.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171399740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).