4,18-ditert-butyl-8,14-bis(3-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

C63H51BN2O2 — CID 170723421

About 4,18-ditert-butyl-8,14-bis(3-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

4,18-ditert-butyl-8,14-bis(3-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 170723421) has the molecular formula C63H51BN2O2 and a molecular weight of 878.93 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(3-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: 4,18-ditert-butyl-8,14-bis(3-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: 170723421
• Molecular Formula: C63H51BN2O2
• Molecular Weight: 878.93 g/mol
• Exact Mass: 878.40
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(3-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(c1cccc(-c4cccc5c4oc4ccccc45)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(-c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C63H51BN2O2/c1-38-32-55-59-56(33-38)66(44-19-13-17-40(35-44)46-23-15-25-50-48-21-9-11-27-58(48)68-61(46)50)54-31-29-42(63(5,6)7)37-52(54)64(59)51-36-41(62(2,3)4)28-30-53(51)65(55)43-18-12-16-39(34-43)45-22-14-24-49-47-20-8-10-26-57(47)67-60(45)49/h8-37H,1-7H3
• InChIKey: XBIMPYKOHZFAKM-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.93
LogP ≤ 5	15.81
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-ditert-butyl-8,14-bis(3-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 4,18-ditert-butyl-8,14-bis(3-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 170723421) is 4,18-ditert-butyl-8,14-bis(3-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 4,18-ditert-butyl-8,14-bis(3-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 4,18-ditert-butyl-8,14-bis(3-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(c1cccc(-c4cccc5c4oc4ccccc45)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(-c2cccc3c2oc2ccccc23)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(3-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 XBIMPYKOHZFAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BN2O2/c1-38-32-55-59-56(33-38)66(44-19-13-17-40(35-44)46-23-15-25-50-48-21-9-11-27-58(48)68-61(46)50)54-31-29-42(63(5,6)7)37-52(54)64(59)51-36-41(62(2,3)4)28-30-53(51)65(55)43-18-12-16-39(34-43)45-22-14-24-49-47-20-8-10-26-57(47)67-60(45)49/h8-37H,1-7H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(3-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?

4,18-ditert-butyl-8,14-bis(3-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 878.93 g/mol, XLogP of 15.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(3-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 170723421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).