8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene

C55H56BF3N2O — CID 163597542

About 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene

8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene (PubChem CID 163597542) has the molecular formula C55H56BF3N2O and a molecular weight of 828.87 g/mol. Its IUPAC name is 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene.

Molecular Properties

• Compound Name: 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene
• PubChem CID: 163597542
• Molecular Formula: C55H56BF3N2O
• Molecular Weight: 828.87 g/mol
• Exact Mass: 828.44
• IUPAC Name: 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3ccc5ccc(C(C)(C)C)cc5c32)c2ccc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C55H56BF3N2O/c1-51(2,3)35-19-23-39(24-20-35)60-46-31-41(62-55(57,58)59)32-47-48(46)56(44-27-15-33-13-17-37(53(7,8)9)29-42(33)49(44)60)45-28-16-34-14-18-38(54(10,11)12)30-43(34)50(45)61(47)40-25-21-36(22-26-40)52(4,5)6/h13-32H,1-12H3
• InChIKey: GUTSVSGGYXSQCR-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.87
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

The IUPAC name of 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene (CID 163597542) is 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene.

What is the SMILES notation for 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

The canonical SMILES for 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene is CC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3ccc5ccc(C(C)(C)C)cc5c32)c2ccc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

The InChIKey is GUTSVSGGYXSQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56BF3N2O/c1-51(2,3)35-19-23-39(24-20-35)60-46-31-41(62-55(57,58)59)32-47-48(46)56(44-27-15-33-13-17-37(53(7,8)9)29-42(33)49(44)60)45-28-16-34-14-18-38(54(10,11)12)30-43(34)50(45)61(47)40-25-21-36(22-26-40)52(4,5)6/h13-32H,1-12H3.

What are the key properties of 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene has a molecular weight of 828.87 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,22-ditert-butyl-12,18-bis(4-tert-butylphenyl)-15-(trifluoromethoxy)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene is sourced from PubChem (CID 163597542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).