5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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

C104H93BN2O2 — CID 169283443

About 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 169283443) has the molecular formula C104H93BN2O2 and a molecular weight of 1413.71 g/mol. Its IUPAC name is 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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: 169283443
• Molecular Formula: C104H93BN2O2
• Molecular Weight: 1413.71 g/mol
• Exact Mass: 1412.73
• IUPAC Name: 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(-c5ccc6oc7ccccc7c6c5)c5oc6ccccc6c5c4)cc4c2B3c2ccc(C(C)(C)C)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C104H93BN2O2/c1-100(2,3)73-46-48-88-90(63-73)107(98-82(66-36-24-18-25-37-66)61-77(104(13,14)15)62-83(98)67-38-26-19-27-39-67)92-57-72(71-53-84(99-86(54-71)79-41-29-31-43-94(79)109-99)69-45-49-95-85(52-69)78-40-28-30-42-93(78)108-95)56-91-96(92)105(88)87-47-44-68(70-50-74(101(4,5)6)58-75(51-70)102(7,8)9)55-89(87)106(91)97-80(64-32-20-16-21-33-64)59-76(103(10,11)12)60-81(97)65-34-22-17-23-35-65/h16-63H,1-15H3
• InChIKey: HXQIHCPSNBVRPP-UHFFFAOYSA-N
• XLogP: 27.72
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.71
LogP ≤ 5	27.72
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 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 169283443) is 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(-c5ccc6oc7ccccc7c6c5)c5oc6ccccc6c5c4)cc4c2B3c2ccc(C(C)(C)C)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 HXQIHCPSNBVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H93BN2O2/c1-100(2,3)73-46-48-88-90(63-73)107(98-82(66-36-24-18-25-37-66)61-77(104(13,14)15)62-83(98)67-38-26-19-27-39-67)92-57-72(71-53-84(99-86(54-71)79-41-29-31-43-94(79)109-99)69-45-49-95-85(52-69)78-40-28-30-42-93(78)108-95)56-91-96(92)105(88)87-47-44-68(70-50-74(101(4,5)6)58-75(51-70)102(7,8)9)55-89(87)106(91)97-80(64-32-20-16-21-33-64)59-76(103(10,11)12)60-81(97)65-34-22-17-23-35-65/h16-63H,1-15H3.

What are the key properties of 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 1413.71 g/mol, XLogP of 27.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 169283443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).