11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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

C72H69BN2 — CID 176635189

About 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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

11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 176635189) has the molecular formula C72H69BN2 and a molecular weight of 973.17 g/mol. Its IUPAC name is 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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: 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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: 176635189
• Molecular Formula: C72H69BN2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.56
• IUPAC Name: 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(-c5cccc6c5C(C)(C)c5ccccc5-6)ccc4N(c4ccc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C72H69BN2/c1-68(2,3)46-31-36-50(37-32-46)75-62-41-47(69(4,5)6)33-38-59(62)73-60-40-45(52-23-19-25-56-54-21-15-17-27-58(54)72(12,13)66(52)56)30-39-61(60)74(63-42-48(70(7,8)9)43-64(75)67(63)73)49-34-28-44(29-35-49)51-22-18-24-55-53-20-14-16-26-57(53)71(10,11)65(51)55/h14-43H,1-13H3
• InChIKey: RCSOTNGKRFVUHI-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 176635189) is 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc(-c5cccc6c5C(C)(C)c5ccccc5-6)ccc4N(c4ccc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 RCSOTNGKRFVUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69BN2/c1-68(2,3)46-31-36-50(37-32-46)75-62-41-47(69(4,5)6)33-38-59(62)73-60-40-45(52-23-19-25-56-54-21-15-17-27-58(54)72(12,13)66(52)56)30-39-61(60)74(63-42-48(70(7,8)9)43-64(75)67(63)73)49-34-28-44(29-35-49)51-22-18-24-55-53-20-14-16-26-57(53)71(10,11)65(51)55/h14-43H,1-13H3.

What are the key properties of 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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?

11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 973.17 g/mol, XLogP of 17.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-14-(4-tert-butylphenyl)-4-(9,9-dimethylfluoren-1-yl)-8-[4-(9,9-dimethylfluoren-1-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 176635189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).