5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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

C61H57BN2O — CID 170723694

About 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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

5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 170723694) has the molecular formula C61H57BN2O and a molecular weight of 844.95 g/mol. Its IUPAC name is 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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: 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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: 170723694
• Molecular Formula: C61H57BN2O
• Molecular Weight: 844.95 g/mol
• Exact Mass: 844.46
• IUPAC Name: 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)c(-c4ccccc4)c1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(-c2ccc3oc4ccccc4c3c2)c1
• InChI: InChI=1S/C61H57BN2O/c1-38-31-54-58-55(32-38)64(45-26-27-49(61(8,9)10)47(37-45)39-17-12-11-13-18-39)53-36-43(60(5,6)7)25-29-51(53)62(58)50-28-24-42(59(2,3)4)35-52(50)63(54)44-20-16-19-40(33-44)41-23-30-57-48(34-41)46-21-14-15-22-56(46)65-57/h11-37H,1-10H3
• InChIKey: RTOFPUDDNQJYIR-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.95
LogP ≤ 5	15.20
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 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 170723694) is 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)c(-c4ccccc4)c1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(-c2ccc3oc4ccccc4c3c2)c1.

What is the InChIKey of 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 RTOFPUDDNQJYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2O/c1-38-31-54-58-55(32-38)64(45-26-27-49(61(8,9)10)47(37-45)39-17-12-11-13-18-39)53-36-43(60(5,6)7)25-29-51(53)62(58)50-28-24-42(59(2,3)4)35-52(50)63(54)44-20-16-19-40(33-44)41-23-30-57-48(34-41)46-21-14-15-22-56(46)65-57/h11-37H,1-10H3.

What are the key properties of 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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?

5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 844.95 g/mol, XLogP of 15.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-8-(4-tert-butyl-3-phenylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-11-methyl-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 170723694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).