23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene

C80H56B2N4O — CID 174150709

About 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene

23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene (PubChem CID 174150709) has the molecular formula C80H56B2N4O and a molecular weight of 1110.98 g/mol. Its IUPAC name is 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene.

Molecular Properties

• Compound Name: 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene
• PubChem CID: 174150709
• Molecular Formula: C80H56B2N4O
• Molecular Weight: 1110.98 g/mol
• Exact Mass: 1110.46
• IUPAC Name: 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene
• SMILES: CC1C2=C(C(C)C3=C(C2C)N(c2cccc4c2oc2ccccc24)c2cccc4c2B3n2c3ccccc3c3cccc-4c32)C2(C)C3=C1N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccccc1B3n1c3ccccc3c3cccc2c31
• InChI: InChI=1S/C80H56B2N4O/c1-46-69-47(2)74-79-80(4,61-38-21-36-58-54-29-12-16-41-64(54)86(77(58)61)81(79)62-39-14-17-42-65(62)84(74)75-51(49-24-7-5-8-25-49)31-19-32-52(75)50-26-9-6-10-27-50)70(69)48(3)71-73(46)83(67-44-23-37-60-55-30-13-18-45-68(55)87-78(60)67)66-43-22-33-56-59-35-20-34-57-53-28-11-15-40-63(53)85(76(57)59)82(71)72(56)66/h5-48H,1-4H3
• InChIKey: QVHDPWWZMKHEEH-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.98
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene?

The IUPAC name of 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene (CID 174150709) is 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene.

What is the SMILES notation for 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene?

The canonical SMILES for 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene is CC1C2=C(C(C)C3=C(C2C)N(c2cccc4c2oc2ccccc24)c2cccc4c2B3n2c3ccccc3c3cccc-4c32)C2(C)C3=C1N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccccc1B3n1c3ccccc3c3cccc2c31.

What is the InChIKey of 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene?

The InChIKey is QVHDPWWZMKHEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56B2N4O/c1-46-69-47(2)74-79-80(4,61-38-21-36-58-54-29-12-16-41-64(54)86(77(58)61)81(79)62-39-14-17-42-65(62)84(74)75-51(49-24-7-5-8-25-49)31-19-32-52(75)50-26-9-6-10-27-50)70(69)48(3)71-73(46)83(67-44-23-37-60-55-30-13-18-45-68(55)87-78(60)67)66-43-22-33-56-59-35-20-34-57-53-28-11-15-40-63(53)85(76(57)59)82(71)72(56)66/h5-48H,1-4H3.

What are the key properties of 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene?

23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene has a molecular weight of 1110.98 g/mol, XLogP of 18.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 23-dibenzofuran-4-yl-29-(2,6-diphenylphenyl)-1,3,25,27-tetramethyl-6,23,29,37-tetraza-5,36-diboratetradecacyclo[26.20.1.15,18.16,13.137,44.02,26.04,24.07,12.030,35.036,49.038,43.017,52.022,51.048,50]dopentaconta-2(26),4(24),7,9,11,13(52),14,16,18(51),19,21,28(49),30,32,34,38,40,42,44(50),45,47-henicosaene is sourced from PubChem (CID 174150709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).