12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

C62H63BN2O — CID 174291334

About 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (PubChem CID 174291334) has the molecular formula C62H63BN2O and a molecular weight of 863.01 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• PubChem CID: 174291334
• Molecular Formula: C62H63BN2O
• Molecular Weight: 863.01 g/mol
• Exact Mass: 862.50
• IUPAC Name: 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(-c7cccc8oc9ccccc9c78)cc5)c5cccc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C62H63BN2O/c1-58(2,3)39-24-28-41(29-25-39)65-51-19-15-18-50-57(51)63(49-35-45-47(37-53(49)65)62(10,11)33-31-60(45,6)7)48-34-44-46(61(8,9)32-30-59(44,4)5)36-52(48)64(50)40-26-22-38(23-27-40)42-17-14-21-55-56(42)43-16-12-13-20-54(43)66-55/h12-29,34-37H,30-33H2,1-11H3
• InChIKey: RALZHRIEXPRYMZ-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.01
LogP ≤ 5	15.33
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 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The IUPAC name of 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (CID 174291334) is 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(-c7cccc8oc9ccccc9c78)cc5)c5cccc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The InChIKey is RALZHRIEXPRYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63BN2O/c1-58(2,3)39-24-28-41(29-25-39)65-51-19-15-18-50-57(51)63(49-35-45-47(37-53(49)65)62(10,11)33-31-60(45,6)7)48-34-44-46(61(8,9)32-30-59(44,4)5)36-52(48)64(50)40-26-22-38(23-27-40)42-17-14-21-55-56(42)43-16-12-13-20-54(43)66-55/h12-29,34-37H,30-33H2,1-11H3.

What are the key properties of 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene has a molecular weight of 863.01 g/mol, XLogP of 15.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-18-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is sourced from PubChem (CID 174291334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).