11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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

C70H67BN2O — CID 164941392

About 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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

11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 164941392) has the molecular formula C70H67BN2O and a molecular weight of 963.13 g/mol. Its IUPAC name is 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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: 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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: 164941392
• Molecular Formula: C70H67BN2O
• Molecular Weight: 963.13 g/mol
• Exact Mass: 962.53
• IUPAC Name: 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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)(C)c1cc(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cccc6c5oc5ccccc56)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H67BN2O/c1-67(2,3)49-38-50(68(4,5)6)41-53(40-49)72-60-34-46(44-22-15-13-16-23-44)30-32-58(60)71-59-33-31-47(45-24-17-14-18-25-45)35-61(59)73(54-42-51(69(7,8)9)39-52(43-54)70(10,11)12)63-37-48(36-62(72)65(63)71)55-27-21-28-57-56-26-19-20-29-64(56)74-66(55)57/h13-43H,1-12H3
• InChIKey: HAYKHYXBLFDODQ-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.13
LogP ≤ 5	17.86
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 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 164941392) is 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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)(C)c1cc(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cccc6c5oc5ccccc56)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 HAYKHYXBLFDODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67BN2O/c1-67(2,3)49-38-50(68(4,5)6)41-53(40-49)72-60-34-46(44-22-15-13-16-23-44)30-32-58(60)71-59-33-31-47(45-24-17-14-18-25-45)35-61(59)73(54-42-51(69(7,8)9)39-52(43-54)70(10,11)12)63-37-48(36-62(72)65(63)71)55-27-21-28-57-56-26-19-20-29-64(56)74-66(55)57/h13-43H,1-12H3.

What are the key properties of 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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?

11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 963.13 g/mol, XLogP of 17.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 164941392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).