14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C69H63BN2O3 — CID 171422706

About 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171422706) has the molecular formula C69H63BN2O3 and a molecular weight of 979.09 g/mol. Its IUPAC name is 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171422706
• Molecular Formula: C69H63BN2O3
• Molecular Weight: 979.09 g/mol
• Exact Mass: 978.49
• IUPAC Name: 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1OCCO4)c1ccc(C(C)(C)C)cc1B3c1ccc(-c3ccc4c(c3)oc3ccccc34)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C69H63BN2O3/c1-42-34-60-65-61(35-42)72(58-15-13-17-63-66(58)74-33-32-73-63)57-31-28-51(69(8,9)10)41-56(57)70(65)55-30-23-45(46-22-29-54-53-14-11-12-16-62(53)75-64(54)40-46)39-59(55)71(60)52-37-47(43-18-24-49(25-19-43)67(2,3)4)36-48(38-52)44-20-26-50(27-21-44)68(5,6)7/h11-31,34-41H,32-33H2,1-10H3
• InChIKey: JTZHHTPRJPQXOE-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.09
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171422706) is 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1OCCO4)c1ccc(C(C)(C)C)cc1B3c1ccc(-c3ccc4c(c3)oc3ccccc34)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is JTZHHTPRJPQXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63BN2O3/c1-42-34-60-65-61(35-42)72(58-15-13-17-63-66(58)74-33-32-73-63)57-31-28-51(69(8,9)10)41-56(57)70(65)55-30-23-45(46-22-29-54-53-14-11-12-16-62(53)75-64(54)40-46)39-59(55)71(60)52-37-47(43-18-24-49(25-19-43)67(2,3)4)36-48(38-52)44-20-26-50(27-21-44)68(5,6)7/h11-31,34-41H,32-33H2,1-10H3.

What are the key properties of 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 979.09 g/mol, XLogP of 16.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171422706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).