22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene

C57H49BN2 — CID 174127532

About 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene

22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene (PubChem CID 174127532) has the molecular formula C57H49BN2 and a molecular weight of 772.85 g/mol. Its IUPAC name is 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene.

Molecular Properties

• Compound Name: 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene
• PubChem CID: 174127532
• Molecular Formula: C57H49BN2
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.40
• IUPAC Name: 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccccc2)cc2c1B3N(c1ccc3c(c1)-c1ccccc1C3(C)C)c1ccc3ccccc3c1-2
• InChI: InChI=1S/C57H49BN2/c1-55(2,3)37-23-27-49-43(30-37)44-31-38(56(4,5)6)32-48-54(44)59(49)51-29-36(34-16-10-9-11-17-34)28-45-52-40-19-13-12-18-35(40)22-26-50(52)60(58(48)53(45)51)39-24-25-47-42(33-39)41-20-14-15-21-46(41)57(47,7)8/h9-33H,1-8H3
• InChIKey: FMSAFAKTMUJQNQ-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	13.74
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 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The IUPAC name of 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene (CID 174127532) is 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene.

What is the SMILES notation for 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The canonical SMILES for 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccccc2)cc2c1B3N(c1ccc3c(c1)-c1ccccc1C3(C)C)c1ccc3ccccc3c1-2.

What is the InChIKey of 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The InChIKey is FMSAFAKTMUJQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN2/c1-55(2,3)37-23-27-49-43(30-37)44-31-38(56(4,5)6)32-48-54(44)59(49)51-29-36(34-16-10-9-11-17-34)28-45-52-40-19-13-12-18-35(40)22-26-50(52)60(58(48)53(45)51)39-24-25-47-42(33-39)41-20-14-15-21-46(41)57(47,7)8/h9-33H,1-8H3.

What are the key properties of 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene has a molecular weight of 772.85 g/mol, XLogP of 13.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene is sourced from PubChem (CID 174127532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).