11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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

C112H86BN3O — CID 176650464

About 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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

11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 176650464) has the molecular formula C112H86BN3O and a molecular weight of 1500.75 g/mol. Its IUPAC name is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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: 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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: 176650464
• Molecular Formula: C112H86BN3O
• Molecular Weight: 1500.75 g/mol
• Exact Mass: 1499.69
• IUPAC Name: 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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)c(N2c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4cc(-c5cccc6oc7ccccc7c56)ccc4N(c4c(-c5cc6ccccc6c6ccccc56)cccc4-c4cc5ccccc5c5ccccc45)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C112H86BN3O/c1-110(2,3)76-53-58-99-95(63-76)94-59-72(69-31-13-10-14-32-69)51-56-98(94)114(99)79-54-55-96-101(68-79)116(109-90(70-33-15-11-16-34-70)64-77(111(4,5)6)65-91(109)71-35-17-12-18-36-71)103-67-78(112(7,8)9)66-102-107(103)113(96)97-62-75(82-46-30-50-105-106(82)89-45-27-28-49-104(89)117-105)52-57-100(97)115(102)108-87(92-60-73-37-19-21-39-80(73)83-41-23-25-43-85(83)92)47-29-48-88(108)93-61-74-38-20-22-40-81(74)84-42-24-26-44-86(84)93/h10-68H,1-9H3
• InChIKey: IBGHVZGUDKNCHQ-UHFFFAOYSA-N
• XLogP: 29.27
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1500.75
LogP ≤ 5	29.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 176650464) is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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)c(N2c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4cc(-c5cccc6oc7ccccc7c56)ccc4N(c4c(-c5cc6ccccc6c6ccccc56)cccc4-c4cc5ccccc5c5ccccc45)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 IBGHVZGUDKNCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H86BN3O/c1-110(2,3)76-53-58-99-95(63-76)94-59-72(69-31-13-10-14-32-69)51-56-98(94)114(99)79-54-55-96-101(68-79)116(109-90(70-33-15-11-16-34-70)64-77(111(4,5)6)65-91(109)71-35-17-12-18-36-71)103-67-78(112(7,8)9)66-102-107(103)113(96)97-62-75(82-46-30-50-105-106(82)89-45-27-28-49-104(89)117-105)52-57-100(97)115(102)108-87(92-60-73-37-19-21-39-80(73)83-41-23-25-43-85(83)92)47-29-48-88(108)93-61-74-38-20-22-40-81(74)84-42-24-26-44-86(84)93/h10-68H,1-9H3.

What are the key properties of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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?

11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 1500.75 g/mol, XLogP of 29.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3-tert-butyl-6-phenylcarbazol-9-yl)-4-dibenzofuran-1-yl-8-[2,6-di(phenanthren-9-yl)phenyl]-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 176650464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).