11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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

C116H100B2N4O2 — CID 174291889

About 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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

11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 174291889) has the molecular formula C116H100B2N4O2 and a molecular weight of 1603.73 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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: 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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: 174291889
• Molecular Formula: C116H100B2N4O2
• Molecular Weight: 1603.73 g/mol
• Exact Mass: 1602.80
• IUPAC Name: 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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: Cc1ccc2c(c1)B1c3ccc(C)cc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2oc2ccc(CC(C)(C)c4ccc(N5c6ccc(C)cc6B6c7ccc(C)cc7N(c7ccc(-c8cccc9c8oc8ccccc89)cc7)c7cc(C(C)(C)C)cc5c76)c(-c5ccccc5)c4)cc23)cc1
• InChI: InChI=1S/C116H100B2N4O2/c1-70-38-53-99-95(58-70)118-94-52-37-73(4)61-102(94)122(98-55-45-79(113(5,6)7)63-90(98)75-26-18-16-19-27-75)106-68-81(114(8,9)10)65-103(109(106)118)119(99)83-47-41-78(42-48-83)86-32-25-34-89-92-62-74(40-57-108(92)124-112(86)89)69-116(14,15)80-46-56-97(91(64-80)76-28-20-17-21-29-76)121-100-54-39-71(2)59-96(100)117-93-51-36-72(3)60-101(93)120(104-66-82(115(11,12)13)67-105(121)110(104)117)84-49-43-77(44-50-84)85-31-24-33-88-87-30-22-23-35-107(87)123-111(85)88/h16-68H,69H2,1-15H3
• InChIKey: AXUHLDBXJVOLGX-UHFFFAOYSA-N
• XLogP: 27.97
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1603.73
LogP ≤ 5	27.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 174291889) is 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 Cc1ccc2c(c1)B1c3ccc(C)cc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2oc2ccc(CC(C)(C)c4ccc(N5c6ccc(C)cc6B6c7ccc(C)cc7N(c7ccc(-c8cccc9c8oc8ccccc89)cc7)c7cc(C(C)(C)C)cc5c76)c(-c5ccccc5)c4)cc23)cc1.

What is the InChIKey of 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 AXUHLDBXJVOLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H100B2N4O2/c1-70-38-53-99-95(58-70)118-94-52-37-73(4)61-102(94)122(98-55-45-79(113(5,6)7)63-90(98)75-26-18-16-19-27-75)106-68-81(114(8,9)10)65-103(109(106)118)119(99)83-47-41-78(42-48-83)86-32-25-34-89-92-62-74(40-57-108(92)124-112(86)89)69-116(14,15)80-46-56-97(91(64-80)76-28-20-17-21-29-76)121-100-54-39-71(2)59-96(100)117-93-51-36-72(3)60-101(93)120(104-66-82(115(11,12)13)67-105(121)110(104)117)84-49-43-77(44-50-84)85-31-24-33-88-87-30-22-23-35-107(87)123-111(85)88/h16-68H,69H2,1-15H3.

What are the key properties of 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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?

11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 1603.73 g/mol, XLogP of 27.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-[1-[6-[4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4,17-dimethyl-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-nonaen-8-yl]phenyl]dibenzofuran-2-yl]-2-methylpropan-2-yl]-2-phenylphenyl]-14-(4-dibenzofuran-4-ylphenyl)-4,17-dimethyl-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 174291889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).