8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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

C124H101BN2O2 — CID 171596342

About 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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

8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 171596342) has the molecular formula C124H101BN2O2 and a molecular weight of 1662.00 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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: 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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: 171596342
• Molecular Formula: C124H101BN2O2
• Molecular Weight: 1662.00 g/mol
• Exact Mass: 1660.80
• IUPAC Name: 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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: CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc3c(c2)B2c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cc(-c6ccccc6)cc(C(C)(C)C)c5)cc(c42)N3c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3oc4ccccc4c23)c1
• InChI: InChI=1S/C124H101BN2O2/c1-121(2,3)94-66-89(80-41-23-15-24-42-80)64-91(68-94)84-58-60-108-107(70-84)125-106-59-57-85(88-62-86(78-37-19-13-20-38-78)61-87(63-88)79-39-21-14-22-40-79)71-109(106)127(119-102(82-45-27-17-28-46-82)74-96(123(7,8)9)75-103(119)83-47-29-18-30-48-83)111-73-93(92-65-90(81-43-25-16-26-44-81)67-95(69-92)122(4,5)6)72-110(118(111)125)126(108)120-104(98-51-35-55-114-116(98)100-49-31-33-53-112(100)128-114)76-97(124(10,11)12)77-105(120)99-52-36-56-115-117(99)101-50-32-34-54-113(101)129-115/h13-77H,1-12H3
• InChIKey: ZLHPQLGBVDCKFT-UHFFFAOYSA-N
• XLogP: 33.10
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1662.00
LogP ≤ 5	33.10
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 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 171596342) is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc3c(c2)B2c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cc(-c6ccccc6)cc(C(C)(C)C)c5)cc(c42)N3c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3oc4ccccc4c23)c1.

What is the InChIKey of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 ZLHPQLGBVDCKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H101BN2O2/c1-121(2,3)94-66-89(80-41-23-15-24-42-80)64-91(68-94)84-58-60-108-107(70-84)125-106-59-57-85(88-62-86(78-37-19-13-20-38-78)61-87(63-88)79-39-21-14-22-40-79)71-109(106)127(119-102(82-45-27-17-28-46-82)74-96(123(7,8)9)75-103(119)83-47-29-18-30-48-83)111-73-93(92-65-90(81-43-25-16-26-44-81)67-95(69-92)122(4,5)6)72-110(118(111)125)126(108)120-104(98-51-35-55-114-116(98)100-49-31-33-53-112(100)128-114)76-97(124(10,11)12)77-105(120)99-52-36-56-115-117(99)101-50-32-34-54-113(101)129-115/h13-77H,1-12H3.

What are the key properties of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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?

8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 1662.00 g/mol, XLogP of 33.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-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 171596342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).