4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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

C65H53BN2O2 — CID 170723629

About 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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

4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 170723629) has the molecular formula C65H53BN2O2 and a molecular weight of 904.96 g/mol. Its IUPAC name is 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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: 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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: 170723629
• Molecular Formula: C65H53BN2O2
• Molecular Weight: 904.96 g/mol
• Exact Mass: 904.42
• IUPAC Name: 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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(-c4cccc5c4oc4ccccc45)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C3CCCCC3)ccc1N2c1ccc(-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C65H53BN2O2/c1-40-36-58-62-59(37-40)68(47-32-26-43(27-33-47)49-19-13-21-53-51-17-9-11-23-61(51)70-64(49)53)57-35-29-45(65(2,3)4)39-55(57)66(62)54-38-44(41-14-6-5-7-15-41)28-34-56(54)67(58)46-30-24-42(25-31-46)48-18-12-20-52-50-16-8-10-22-60(50)69-63(48)52/h8-13,16-39,41H,5-7,14-15H2,1-4H3
• InChIKey: TWEYQRPAVPWXRF-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.96
LogP ≤ 5	16.56
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-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 170723629) is 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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(-c4cccc5c4oc4ccccc45)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C3CCCCC3)ccc1N2c1ccc(-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 TWEYQRPAVPWXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H53BN2O2/c1-40-36-58-62-59(37-40)68(47-32-26-43(27-33-47)49-19-13-21-53-51-17-9-11-23-61(51)70-64(49)53)57-35-29-45(65(2,3)4)39-55(57)66(62)54-38-44(41-14-6-5-7-15-41)28-34-56(54)67(58)46-30-24-42(25-31-46)48-18-12-20-52-50-16-8-10-22-60(50)69-63(48)52/h8-13,16-39,41H,5-7,14-15H2,1-4H3.

What are the key properties of 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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?

4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 904.96 g/mol, XLogP of 16.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-18-cyclohexyl-8,14-bis(4-dibenzofuran-4-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 170723629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).