4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C72H45BN2O2 — CID 171399750

About 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171399750) has the molecular formula C72H45BN2O2 and a molecular weight of 980.98 g/mol. Its IUPAC name is 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171399750
• Molecular Formula: C72H45BN2O2
• Molecular Weight: 980.98 g/mol
• Exact Mass: 980.36
• IUPAC Name: 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccc(-c5cccc6oc7ccccc7c56)cc2B4c2cc(-c4cccc5oc6ccccc6c45)ccc2N3c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C72H45BN2O2/c1-4-20-46(21-5-1)51-44-64-72-65(45-51)75(61-33-15-11-27-53(61)48-24-8-3-9-25-48)63-41-39-50(55-31-19-37-69-71(55)57-29-13-17-35-67(57)77-69)43-59(63)73(72)58-42-49(54-30-18-36-68-70(54)56-28-12-16-34-66(56)76-68)38-40-62(58)74(64)60-32-14-10-26-52(60)47-22-6-2-7-23-47/h1-45H
• InChIKey: USXSPDLWPBTNRP-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.98
LogP ≤ 5	17.90
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 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171399750) is 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

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

The canonical SMILES for 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccc(-c5cccc6oc7ccccc7c56)cc2B4c2cc(-c4cccc5oc6ccccc6c45)ccc2N3c2ccccc2-c2ccccc2)cc1.

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

The InChIKey is USXSPDLWPBTNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45BN2O2/c1-4-20-46(21-5-1)51-44-64-72-65(45-51)75(61-33-15-11-27-53(61)48-24-8-3-9-25-48)63-41-39-50(55-31-19-37-69-71(55)57-29-13-17-35-67(57)77-69)43-59(63)73(72)58-42-49(54-30-18-36-68-70(54)56-28-12-16-34-66(56)76-68)38-40-62(58)74(64)60-32-14-10-26-52(60)47-22-6-2-7-23-47/h1-45H.

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

4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 980.98 g/mol, XLogP of 17.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171399750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).