14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C110H81BN2O2 — CID 171596240

About 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 171596240) has the molecular formula C110H81BN2O2 and a molecular weight of 1473.68 g/mol. Its IUPAC name is 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171596240
• Molecular Formula: C110H81BN2O2
• Molecular Weight: 1473.68 g/mol
• Exact Mass: 1472.64
• IUPAC Name: 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc3B3c4ccccc4N(c4c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc4-c4cccc5oc6ccccc6c45)c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C110H81BN2O2/c1-109(2,3)84-66-90(74-41-21-11-22-42-74)107(91(67-84)75-43-23-12-24-44-75)113-97-63-76(81-59-77(70-33-13-7-14-34-70)57-78(60-81)71-35-15-8-16-36-71)55-56-95(97)111-94-49-27-28-50-96(94)112(98-64-83(65-99(113)106(98)111)82-61-79(72-37-17-9-18-38-72)58-80(62-82)73-39-19-10-20-40-73)108-92(86-47-31-53-102-104(86)88-45-25-29-51-100(88)114-102)68-85(110(4,5)6)69-93(108)87-48-32-54-103-105(87)89-46-26-30-52-101(89)115-103/h7-69H,1-6H3
• InChIKey: NMIOABGTTWREPZ-UHFFFAOYSA-N
• XLogP: 28.83
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1473.68
LogP ≤ 5	28.83
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 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 171596240) is 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc3B3c4ccccc4N(c4c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc4-c4cccc5oc6ccccc6c45)c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is NMIOABGTTWREPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H81BN2O2/c1-109(2,3)84-66-90(74-41-21-11-22-42-74)107(91(67-84)75-43-23-12-24-44-75)113-97-63-76(81-59-77(70-33-13-7-14-34-70)57-78(60-81)71-35-15-8-16-36-71)55-56-95(97)111-94-49-27-28-50-96(94)112(98-64-83(65-99(113)106(98)111)82-61-79(72-37-17-9-18-38-72)58-80(62-82)73-39-19-10-20-40-73)108-92(86-47-31-53-102-104(86)88-45-25-29-51-100(88)114-102)68-85(110(4,5)6)69-93(108)87-48-32-54-103-105(87)89-46-26-30-52-101(89)115-103/h7-69H,1-6H3.

What are the key properties of 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1473.68 g/mol, XLogP of 28.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171596240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).